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Compile Data Set for Download or QSAR

Found 446 hits Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095927
PNG
(CHEMBL3590317)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C117H155FN34O21/c1-64-94(154)149-90-62-135-95(155)75-59-76(61-77(60-75)97(157)144-85(54-66-22-5-3-6-23-66)105(165)145-87(56-68-39-43-78(118)44-40-68)107(167)151-93(65(2)153)111(171)152-51-16-14-36-92(152)110(170)148-89(58-70-38-42-72-27-10-12-29-74(72)53-70)104(164)141-79(98(158)137-64)31-17-46-130-113(120)121)96(156)136-63-91(108(168)143-84(112(172)173)30-13-15-45-119)150-102(162)83(35-21-50-134-117(128)129)140-100(160)81(33-19-48-132-115(124)125)138-99(159)80(32-18-47-131-114(122)123)139-101(161)82(34-20-49-133-116(126)127)142-103(163)88(57-69-37-41-71-26-9-11-28-73(71)52-69)146-106(166)86(147-109(90)169)55-67-24-7-4-8-25-67/h3-12,22-29,37-44,52-53,59-61,64-65,79-93,153H,13-21,30-36,45-51,54-58,62-63,119H2,1-2H3,(H,135,155)(H,136,156)(H,137,158)(H,138,159)(H,139,161)(H,140,160)(H,141,164)(H,142,163)(H,143,168)(H,144,157)(H,145,165)(H,146,166)(H,147,169)(H,148,170)(H,149,154)(H,150,162)(H,151,167)(H,172,173)(H4,120,121,130)(H4,122,123,131)(H4,124,125,132)(H4,126,127,133)(H4,128,129,134)/t64-,65-,79-,80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,91-,92+,93+/m0/s1
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n/an/an/a 9n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095936
PNG
(CHEMBL3590367)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C120H159F2N35O22/c1-64-96(159)141-65(2)97(160)154-92-62-139-98(161)76-59-77(61-78(60-76)100(163)149-87(55-68-35-41-79(121)42-36-68)108(171)150-89(56-69-37-43-80(122)44-38-69)110(173)156-95(66(3)158)114(177)157-51-14-12-32-94(157)113(176)153-91(58-71-34-40-73-23-8-10-25-75(73)53-71)107(170)146-81(101(164)142-64)27-15-46-134-116(124)125)99(162)140-63-93(111(174)148-86(115(178)179)26-11-13-45-123)155-105(168)85(31-19-50-138-120(132)133)145-103(166)83(29-17-48-136-118(128)129)143-102(165)82(28-16-47-135-117(126)127)144-104(167)84(30-18-49-137-119(130)131)147-106(169)90(57-70-33-39-72-22-7-9-24-74(72)52-70)151-109(172)88(152-112(92)175)54-67-20-5-4-6-21-67/h4-10,20-25,33-44,52-53,59-61,64-66,81-95,158H,11-19,26-32,45-51,54-58,62-63,123H2,1-3H3,(H,139,161)(H,140,162)(H,141,159)(H,142,164)(H,143,165)(H,144,167)(H,145,166)(H,146,170)(H,147,169)(H,148,174)(H,149,163)(H,150,171)(H,151,172)(H,152,175)(H,153,176)(H,154,160)(H,155,168)(H,156,173)(H,178,179)(H4,124,125,134)(H4,126,127,135)(H4,128,129,136)(H4,130,131,137)(H4,132,133,138)/t64-,65+,66-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94+,95+/m0/s1
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n/an/an/a 12n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095930
PNG
(CHEMBL3590315)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O)c1ccccc1
Show InChI InChI=1S/C116H157N37O22/c1-62-92(155)137-63(2)93(156)149-87-59-134-94(157)73-54-74(56-75(55-73)96(159)145-86(57-76-58-128-61-136-76)105(168)152-91(70-27-8-5-9-28-70)109(172)151-90(64(3)154)110(173)153-48-17-15-37-89(153)108(171)148-85(53-67-39-41-69-26-11-13-30-72(69)50-67)103(166)142-77(97(160)138-62)32-18-43-129-112(118)119)95(158)135-60-88(106(169)144-82(111(174)175)31-14-16-42-117)150-101(164)81(36-22-47-133-116(126)127)141-99(162)79(34-20-45-131-114(122)123)139-98(161)78(33-19-44-130-113(120)121)140-100(163)80(35-21-46-132-115(124)125)143-102(165)84(52-66-38-40-68-25-10-12-29-71(68)49-66)146-104(167)83(147-107(87)170)51-65-23-6-4-7-24-65/h4-13,23-30,38-41,49-50,54-56,58,61-64,77-91,154H,14-22,31-37,42-48,51-53,57,59-60,117H2,1-3H3,(H,128,136)(H,134,157)(H,135,158)(H,137,155)(H,138,160)(H,139,161)(H,140,163)(H,141,162)(H,142,166)(H,143,165)(H,144,169)(H,145,159)(H,146,167)(H,147,170)(H,148,171)(H,149,156)(H,150,164)(H,151,172)(H,152,168)(H,174,175)(H4,118,119,129)(H4,120,121,130)(H4,122,123,131)(H4,124,125,132)(H4,126,127,133)/t62-,63+,64-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91-/m0/s1
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n/an/an/a 14n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095916
PNG
(CHEMBL3590376)
Show SMILES C[C@H](OP(O)(O)=O)[C@H]1NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C44H59N8O12P/c1-26-43(59)51(3)25-37(54)50-38(27(2)64-65(61,62)63)44(60)52-21-9-7-13-36(52)42(58)49-35(24-29-14-17-30-10-4-5-11-31(30)22-29)41(57)48-34(23-28-15-18-32(53)19-16-28)40(56)47-33(39(55)46-26)12-6-8-20-45/h4-5,10-11,14-19,22,26-27,33-36,38,53H,6-9,12-13,20-21,23-25,45H2,1-3H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H,50,54)(H2,61,62,63)/t26-,27+,33+,34+,35+,36-,38-/m1/s1
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n/an/an/a 24n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095913
PNG
(CHEMBL3590356)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C126H164FN35O22/c1-70-102(164)153-92(59-72-25-6-3-7-26-72)115(177)160-99-69-145-104(166)83-65-82(66-84(67-83)105(167)154-93(60-73-27-8-4-9-28-73)113(175)155-95(62-75-44-48-85(127)49-45-75)116(178)161-101(71(2)163)120(182)162-56-19-17-41-100(162)119(181)158-97(64-77-43-47-79-32-13-15-34-81(79)58-77)112(174)150-86(106(168)146-70)36-20-51-139-122(129)130)103(165)144-68-98(117(179)152-91(121(183)184)35-16-18-50-128)159-110(172)90(40-24-55-143-126(137)138)149-108(170)88(38-22-53-141-124(133)134)147-107(169)87(37-21-52-140-123(131)132)148-109(171)89(39-23-54-142-125(135)136)151-111(173)96(63-76-42-46-78-31-12-14-33-80(78)57-76)156-114(176)94(157-118(99)180)61-74-29-10-5-11-30-74/h3-15,25-34,42-49,57-58,65-67,70-71,86-101,163H,16-24,35-41,50-56,59-64,68-69,128H2,1-2H3,(H,144,165)(H,145,166)(H,146,168)(H,147,169)(H,148,171)(H,149,170)(H,150,174)(H,151,173)(H,152,179)(H,153,164)(H,154,167)(H,155,175)(H,156,176)(H,157,180)(H,158,181)(H,159,172)(H,160,177)(H,161,178)(H,183,184)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t70-,71-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-,97-,98-,99-,100+,101+/m0/s1
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n/an/an/a 27n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095918
PNG
(CHEMBL3590375)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C126H164FN35O22/c1-70-102(164)153-92(59-72-25-6-3-7-26-72)114(176)159-98-68-144-103(165)82-65-83(67-84(66-82)105(167)154-93(60-73-27-8-4-9-28-73)112(174)157-95(62-75-44-48-85(127)49-45-75)116(178)161-101(71(2)163)120(182)162-56-19-17-41-100(162)119(181)158-97(64-77-43-47-79-32-13-15-34-81(79)58-77)111(173)150-86(106(168)146-70)36-20-51-139-122(129)130)104(166)145-69-99(118(180)152-91(121(183)184)35-16-18-50-128)160-115(177)94(61-74-29-10-5-11-30-74)156-113(175)96(63-76-42-46-78-31-12-14-33-80(78)57-76)155-110(172)90(40-24-55-143-126(137)138)149-108(170)88(38-22-53-141-124(133)134)147-107(169)87(37-21-52-140-123(131)132)148-109(171)89(151-117(98)179)39-23-54-142-125(135)136/h3-15,25-34,42-49,57-58,65-67,70-71,86-101,163H,16-24,35-41,50-56,59-64,68-69,128H2,1-2H3,(H,144,165)(H,145,166)(H,146,168)(H,147,169)(H,148,171)(H,149,170)(H,150,173)(H,151,179)(H,152,180)(H,153,164)(H,154,167)(H,155,172)(H,156,175)(H,157,174)(H,158,181)(H,159,176)(H,160,177)(H,161,178)(H,183,184)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t70-,71-,86-,87-,88+,89+,90-,91-,92+,93+,94-,95-,96-,97-,98-,99-,100+,101+/m0/s1
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n/an/an/a 31n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50481984
PNG
(CHEMBL1089626)
Show SMILES C[C@@H](OP(O)(O)=O)[C@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
Show InChI InChI=1S/C46H72N17O12P/c1-25(75-76(72,73)74)36-43(71)63-22-5-4-14-34(63)42(70)61-33(24-26-15-16-27-9-2-3-10-28(27)23-26)41(69)59-30(12-7-20-55-45(50)51)38(66)60-32(17-18-35(47)64)39(67)57-29(11-6-19-54-44(48)49)37(65)58-31(40(68)62-36)13-8-21-56-46(52)53/h2-3,9-10,15-16,23,25,29-34,36H,4-8,11-14,17-22,24H2,1H3,(H2,47,64)(H,57,67)(H,58,65)(H,59,69)(H,60,66)(H,61,70)(H,62,68)(H4,48,49,54)(H4,50,51,55)(H4,52,53,56)(H2,72,73,74)/t25-,29-,30+,31-,32+,33+,34+,36-/m1/s1
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n/an/an/a 33n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration colorimetry


J Med Chem 53: 2494-501 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095938
PNG
(CHEMBL3590366)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccc(cc2)C#N)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C121H159FN36O22/c1-65-97(160)142-66(2)98(161)155-93-63-140-99(162)78-59-79(61-80(60-78)101(164)150-88(55-69-33-35-71(62-124)36-34-69)109(172)151-90(56-70-39-43-81(122)44-40-70)111(174)157-96(67(3)159)115(178)158-51-14-12-32-95(158)114(177)154-92(58-73-38-42-75-23-8-10-25-77(75)53-73)108(171)147-82(102(165)143-65)27-15-46-135-117(125)126)100(163)141-64-94(112(175)149-87(116(179)180)26-11-13-45-123)156-106(169)86(31-19-50-139-121(133)134)146-104(167)84(29-17-48-137-119(129)130)144-103(166)83(28-16-47-136-118(127)128)145-105(168)85(30-18-49-138-120(131)132)148-107(170)91(57-72-37-41-74-22-7-9-24-76(74)52-72)152-110(173)89(153-113(93)176)54-68-20-5-4-6-21-68/h4-10,20-25,33-44,52-53,59-61,65-67,82-96,159H,11-19,26-32,45-51,54-58,63-64,123H2,1-3H3,(H,140,162)(H,141,163)(H,142,160)(H,143,165)(H,144,166)(H,145,168)(H,146,167)(H,147,171)(H,148,170)(H,149,175)(H,150,164)(H,151,172)(H,152,173)(H,153,176)(H,154,177)(H,155,161)(H,156,169)(H,157,174)(H,179,180)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H4,133,134,139)/t65-,66+,67-,82-,83-,84-,85-,86-,87-,88+,89-,90-,91-,92-,93-,94-,95+,96+/m0/s1
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n/an/an/a 35n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095939
PNG
(CHEMBL3590365)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C120H159F2N35O22/c1-64-96(159)141-65(2)97(160)154-92-62-139-98(161)76-59-77(61-78(60-76)100(163)149-89(56-69-23-15-28-80(122)53-69)109(172)150-88(55-68-38-42-79(121)43-39-68)110(173)156-95(66(3)158)114(177)157-50-14-12-35-94(157)113(176)153-91(58-71-37-41-73-25-8-10-27-75(73)52-71)107(170)146-81(101(164)142-64)30-16-45-134-116(124)125)99(162)140-63-93(111(174)148-86(115(178)179)29-11-13-44-123)155-105(168)85(34-20-49-138-120(132)133)145-103(166)83(32-18-47-136-118(128)129)143-102(165)82(31-17-46-135-117(126)127)144-104(167)84(33-19-48-137-119(130)131)147-106(169)90(57-70-36-40-72-24-7-9-26-74(72)51-70)151-108(171)87(152-112(92)175)54-67-21-5-4-6-22-67/h4-10,15,21-28,36-43,51-53,59-61,64-66,81-95,158H,11-14,16-20,29-35,44-50,54-58,62-63,123H2,1-3H3,(H,139,161)(H,140,162)(H,141,159)(H,142,164)(H,143,165)(H,144,167)(H,145,166)(H,146,170)(H,147,169)(H,148,174)(H,149,163)(H,150,172)(H,151,171)(H,152,175)(H,153,176)(H,154,160)(H,155,168)(H,156,173)(H,178,179)(H4,124,125,134)(H4,126,127,135)(H4,128,129,136)(H4,130,131,137)(H4,132,133,138)/t64-,65+,66-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94+,95+/m0/s1
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n/an/an/a 39n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095923
PNG
(CHEMBL3590360)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C120H159F2N35O22/c1-64-96(159)141-65(2)97(160)154-92-62-139-98(161)76-59-77(61-78(60-76)100(163)149-87(54-67-23-6-4-7-24-67)108(171)151-91(58-71-40-43-79(121)80(122)53-71)110(173)156-95(66(3)158)114(177)157-50-17-15-37-94(157)113(176)153-90(57-70-39-42-73-28-11-13-30-75(73)52-70)107(170)146-81(101(164)142-64)32-18-45-134-116(124)125)99(162)140-63-93(111(174)148-86(115(178)179)31-14-16-44-123)155-105(168)85(36-22-49-138-120(132)133)145-103(166)83(34-20-47-136-118(128)129)143-102(165)82(33-19-46-135-117(126)127)144-104(167)84(35-21-48-137-119(130)131)147-106(169)89(56-69-38-41-72-27-10-12-29-74(72)51-69)150-109(172)88(152-112(92)175)55-68-25-8-5-9-26-68/h4-13,23-30,38-43,51-53,59-61,64-66,81-95,158H,14-22,31-37,44-50,54-58,62-63,123H2,1-3H3,(H,139,161)(H,140,162)(H,141,159)(H,142,164)(H,143,165)(H,144,167)(H,145,166)(H,146,170)(H,147,169)(H,148,174)(H,149,163)(H,150,172)(H,151,171)(H,152,175)(H,153,176)(H,154,160)(H,155,168)(H,156,173)(H,178,179)(H4,124,125,134)(H4,126,127,135)(H4,128,129,136)(H4,130,131,137)(H4,132,133,138)/t64-,65+,66-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94+,95+/m0/s1
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n/an/an/a 41n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095920
PNG
(CHEMBL3590374)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C126H164FN35O22/c1-70-102(164)153-92(59-72-25-6-3-7-26-72)115(177)160-98-68-144-103(165)82-65-83(67-84(66-82)105(167)154-93(60-73-27-8-4-9-28-73)114(176)157-95(62-75-44-48-85(127)49-45-75)116(178)161-101(71(2)163)120(182)162-56-19-17-41-100(162)119(181)158-97(64-77-43-47-79-32-13-15-34-81(79)58-77)113(175)148-86(106(168)146-70)36-20-51-139-122(129)130)104(166)145-69-99(118(180)152-91(121(183)184)35-16-18-50-128)159-110(172)90(40-24-55-143-126(137)138)147-107(169)87(37-21-52-140-123(131)132)149-111(173)94(61-74-29-10-5-11-30-74)155-108(170)88(38-22-53-141-124(133)134)150-112(174)96(63-76-42-46-78-31-12-14-33-80(78)57-76)156-109(171)89(151-117(98)179)39-23-54-142-125(135)136/h3-15,25-34,42-49,57-58,65-67,70-71,86-101,163H,16-24,35-41,50-56,59-64,68-69,128H2,1-2H3,(H,144,165)(H,145,166)(H,146,168)(H,147,169)(H,148,175)(H,149,173)(H,150,174)(H,151,179)(H,152,180)(H,153,164)(H,154,167)(H,155,170)(H,156,171)(H,157,176)(H,158,181)(H,159,172)(H,160,177)(H,161,178)(H,183,184)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t70-,71-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-,97-,98-,99-,100+,101+/m0/s1
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n/an/an/a 45n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095915
PNG
(CHEMBL3590354)
Show SMILES CN1CC(=O)N[C@H](CC(O)=O)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C1=O)C(=O)NC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](Cc1ccccc1)NC2=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C114H160N38O25/c1-150-60-87(153)136-82(57-89(156)157)106(174)151-46-12-10-33-85(151)104(172)147-80(52-63-36-38-65-23-6-8-25-67(65)49-63)99(167)142-74(30-16-43-131-112(122)123)95(163)139-75(31-17-44-132-113(124)125)96(164)146-81(56-88(154)155)101(169)149-84-59-135-91(159)69-53-68(54-70(55-69)105(173)152-47-19-34-86(152)107(150)175)90(158)134-58-83(102(170)143-77(108(176)177)26-9-11-39-115)148-97(165)76(32-18-45-133-114(126)127)140-93(161)72(28-14-41-129-110(118)119)137-92(160)71(27-13-40-128-109(116)117)138-94(162)73(29-15-42-130-111(120)121)141-98(166)79(51-62-35-37-64-22-5-7-24-66(64)48-62)144-100(168)78(145-103(84)171)50-61-20-3-2-4-21-61/h2-8,20-25,35-38,48-49,53-55,71-86H,9-19,26-34,39-47,50-52,56-60,115H2,1H3,(H,134,158)(H,135,159)(H,136,153)(H,137,160)(H,138,162)(H,139,163)(H,140,161)(H,141,166)(H,142,167)(H,143,170)(H,144,168)(H,145,171)(H,146,164)(H,147,172)(H,148,165)(H,149,169)(H,154,155)(H,156,157)(H,176,177)(H4,116,117,128)(H4,118,119,129)(H4,120,121,130)(H4,122,123,131)(H4,124,125,132)(H4,126,127,133)/t71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,85+,86-/m0/s1
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n/an/an/a 46n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095934
PNG
(CHEMBL3590368)
Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C122H164FN35O21/c1-5-67(2)97-116(177)158-54-19-17-39-96(158)115(176)154-93(61-74-41-45-76-30-13-15-32-78(76)56-74)109(170)147-83(34-20-49-135-118(125)126)103(164)143-68(3)98(159)142-69(4)99(160)155-94-65-140-100(161)79-62-80(64-81(63-79)102(163)150-89(57-70-25-8-6-9-26-70)110(171)151-91(112(173)157-97)59-72-42-46-82(123)47-43-72)101(162)141-66-95(113(174)149-88(117(178)179)33-16-18-48-124)156-107(168)87(38-24-53-139-122(133)134)146-105(166)85(36-22-51-137-120(129)130)144-104(165)84(35-21-50-136-119(127)128)145-106(167)86(37-23-52-138-121(131)132)148-108(169)92(60-73-40-44-75-29-12-14-31-77(75)55-73)152-111(172)90(153-114(94)175)58-71-27-10-7-11-28-71/h6-15,25-32,40-47,55-56,62-64,67-69,83-97H,5,16-24,33-39,48-54,57-61,65-66,124H2,1-4H3,(H,140,161)(H,141,162)(H,142,159)(H,143,164)(H,144,165)(H,145,167)(H,146,166)(H,147,170)(H,148,169)(H,149,174)(H,150,163)(H,151,171)(H,152,172)(H,153,175)(H,154,176)(H,155,160)(H,156,168)(H,157,173)(H,178,179)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H4,133,134,139)/t67-,68+,69-,83+,84+,85+,86+,87+,88+,89-,90+,91+,92+,93+,94+,95+,96-,97-/m1/s1
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n/an/an/a 46n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50481978
PNG
(CHEMBL1089622)
Show SMILES C[C@@H](OP(O)(O)=O)[C@H]1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
Show InChI InChI=1S/C43H55N8O13P/c1-24-42(59)50(3)23-36(54)49-37(25(2)64-65(61,62)63)43(60)51-19-7-6-10-34(51)41(58)48-33(22-27-11-14-28-8-4-5-9-29(28)20-27)40(57)47-32(21-26-12-15-30(52)16-13-26)39(56)46-31(38(55)45-24)17-18-35(44)53/h4-5,8-9,11-16,20,24-25,31-34,37,52H,6-7,10,17-19,21-23H2,1-3H3,(H2,44,53)(H,45,55)(H,46,56)(H,47,57)(H,48,58)(H,49,54)(H2,61,62,63)/t24-,25+,31-,32-,33-,34-,37+/m0/s1
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n/an/an/a 47n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration colorimetry


J Med Chem 53: 2494-501 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50481983
PNG
(CHEMBL1089623)
Show SMILES C[C@@H](OP(O)(O)=O)[C@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
Show InChI InChI=1S/C38H54N9O12P/c1-21-33(50)41-20-31(49)46-32(22(2)59-60(56,57)58)38(55)47-17-6-5-11-29(47)37(54)45-28(19-23-12-13-24-8-3-4-9-25(24)18-23)36(53)43-26(10-7-16-39)35(52)44-27(34(51)42-21)14-15-30(40)48/h3-4,8-9,12-13,18,21-22,26-29,32H,5-7,10-11,14-17,19-20,39H2,1-2H3,(H2,40,48)(H,41,50)(H,42,51)(H,43,53)(H,44,52)(H,45,54)(H,46,49)(H2,56,57,58)/t21-,22-,26+,27+,28+,29+,32-/m1/s1
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n/an/an/a 48n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration colorimetry


J Med Chem 53: 2494-501 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095921
PNG
(CHEMBL3590351)
Show SMILES CN1CC(=O)N[C@H](CC(O)=O)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C1=O)C(=O)NC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](Cc1ccccc1)NC2=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C119H164N38O23/c1-155-65-93(158)141-88(62-94(159)160)111(177)156-51-15-13-38-91(156)109(175)152-87(58-69-41-43-71-28-9-11-30-73(71)54-69)104(170)147-80(35-19-48-136-117(127)128)100(166)144-81(36-20-49-137-118(129)130)101(167)149-85(56-67-25-6-3-7-26-67)106(172)154-90-64-140-96(162)75-59-74(60-76(61-75)110(176)157-52-22-39-92(157)112(155)178)95(161)139-63-89(107(173)148-83(113(179)180)31-12-14-44-120)153-102(168)82(37-21-50-138-119(131)132)145-98(164)78(33-17-46-134-115(123)124)142-97(163)77(32-16-45-133-114(121)122)143-99(165)79(34-18-47-135-116(125)126)146-103(169)86(57-68-40-42-70-27-8-10-29-72(70)53-68)150-105(171)84(151-108(90)174)55-66-23-4-2-5-24-66/h2-11,23-30,40-43,53-54,59-61,77-92H,12-22,31-39,44-52,55-58,62-65,120H2,1H3,(H,139,161)(H,140,162)(H,141,158)(H,142,163)(H,143,165)(H,144,166)(H,145,164)(H,146,169)(H,147,170)(H,148,173)(H,149,167)(H,150,171)(H,151,174)(H,152,175)(H,153,168)(H,154,172)(H,159,160)(H,179,180)(H4,121,122,133)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)/t77-,78-,79-,80-,81-,82-,83-,84-,85+,86-,87-,88+,89-,90-,91+,92-/m0/s1
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n/an/an/a 48n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095928
PNG
(CHEMBL3590371)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@H](CO)CCCCN
Show InChI InChI=1S/C126H166FN35O22/c1-71(165)102-121(184)162-55-18-16-40-101(162)120(183)157-97(63-77-42-46-79-31-12-14-33-81(79)57-77)112(175)151-91(39-23-54-143-126(137)138)110(173)160-100(70-164)119(182)156-94(60-74-28-9-4-10-29-74)115(178)159-99-68-145-104(167)83-64-82(65-84(66-83)105(168)152-92(58-72-24-5-2-6-25-72)113(176)153-95(116(179)161-102)61-75-43-47-85(127)48-44-75)103(166)144-67-98(117(180)146-86(69-163)34-15-17-49-128)158-109(172)90(38-22-53-142-125(135)136)149-107(170)88(36-20-51-140-123(131)132)147-106(169)87(35-19-50-139-122(129)130)148-108(171)89(37-21-52-141-124(133)134)150-111(174)96(62-76-41-45-78-30-11-13-32-80(78)56-76)154-114(177)93(155-118(99)181)59-73-26-7-3-8-27-73/h2-14,24-33,41-48,56-57,64-66,71,86-102,163-165H,15-23,34-40,49-55,58-63,67-70,128H2,1H3,(H,144,166)(H,145,167)(H,146,180)(H,147,169)(H,148,171)(H,149,170)(H,150,174)(H,151,175)(H,152,168)(H,153,176)(H,154,177)(H,155,181)(H,156,182)(H,157,183)(H,158,172)(H,159,178)(H,160,173)(H,161,179)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t71-,86-,87-,88-,89-,90-,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,101+,102+/m0/s1
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n/an/an/a 57n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095940
PNG
(CHEMBL3590364)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(N)=O
Show InChI InChI=1S/C114H148F2N34O20/c1-60-92(153)135-61(2)93(154)148-88-59-134-95(156)73-54-72(55-74(56-73)96(157)142-86(57-71-26-11-12-27-76(71)116)105(166)143-83(51-64-36-40-75(115)41-37-64)106(167)149-90(62(3)151)109(170)150-47-14-13-33-89(150)108(169)146-85(53-66-35-39-68-23-8-10-25-70(68)49-66)103(164)140-77(97(158)136-60)28-15-42-128-110(118)119)94(155)133-58-87(91(117)152)147-101(162)81(32-19-46-132-114(126)127)139-99(160)79(30-17-44-130-112(122)123)137-98(159)78(29-16-43-129-111(120)121)138-100(161)80(31-18-45-131-113(124)125)141-102(163)84(52-65-34-38-67-22-7-9-24-69(67)48-65)144-104(165)82(145-107(88)168)50-63-20-5-4-6-21-63/h4-12,20-27,34-41,48-49,54-56,60-62,77-90,151H,13-19,28-33,42-47,50-53,57-59H2,1-3H3,(H2,117,152)(H,133,155)(H,134,156)(H,135,153)(H,136,158)(H,137,159)(H,138,161)(H,139,160)(H,140,164)(H,141,163)(H,142,157)(H,143,166)(H,144,165)(H,145,168)(H,146,169)(H,147,162)(H,148,154)(H,149,167)(H4,118,119,128)(H4,120,121,129)(H4,122,123,130)(H4,124,125,131)(H4,126,127,132)/t60-,61+,62-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-,88-,89+,90+/m0/s1
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n/an/an/a 59n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095906
PNG
(CHEMBL3590309)
Show SMILES C[C@H](O)[C@H]1NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C108H153N35O22/c1-57-85(146)127-58(2)86(147)139-80-54-125-87(148)68-51-69(53-70(52-68)89(150)129-59(3)101(162)142(5)56-83(145)141-84(60(4)144)102(163)143-45-16-14-34-82(143)100(161)138-79(50-63-36-38-65-25-10-12-27-67(65)47-63)96(157)133-71(90(151)128-57)29-17-40-120-104(110)111)88(149)126-55-81(98(159)135-76(103(164)165)28-13-15-39-109)140-94(155)75(33-21-44-124-108(118)119)132-92(153)73(31-19-42-122-106(114)115)130-91(152)72(30-18-41-121-105(112)113)131-93(154)74(32-20-43-123-107(116)117)134-95(156)78(49-62-35-37-64-24-9-11-26-66(64)46-62)136-97(158)77(137-99(80)160)48-61-22-7-6-8-23-61/h6-12,22-27,35-38,46-47,51-53,57-60,71-82,84,144H,13-21,28-34,39-45,48-50,54-56,109H2,1-5H3,(H,125,148)(H,126,149)(H,127,146)(H,128,151)(H,129,150)(H,130,152)(H,131,154)(H,132,153)(H,133,157)(H,134,156)(H,135,159)(H,136,158)(H,137,160)(H,138,161)(H,139,147)(H,140,155)(H,141,145)(H,164,165)(H4,110,111,120)(H4,112,113,121)(H4,114,115,122)(H4,116,117,123)(H4,118,119,124)/t57-,58+,59+,60-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,84+/m0/s1
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n/an/an/a 62n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095907
PNG
(CHEMBL3590311)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1/C120H160FN35O22/c1-65-96(158)140-66(2)97(159)153-92-63-138-98(160)77-60-78(62-79(61-77)100(162)148-87(55-68-23-6-4-7-24-68)108(170)149-89(57-70-40-44-80(121)45-41-70)110(172)155-95(67(3)157)114(176)156-52-17-15-37-94(156)113(175)152-91(59-72-39-43-74-28-11-13-30-76(74)54-72)107(169)145-81(101(163)141-65)32-18-47-133-116(123)124)99(161)139-64-93(111(173)147-86(115(177)178)31-14-16-46-122)154-105(167)85(36-22-51-137-120(131)132)144-103(165)83(34-20-49-135-118(127)128)142-102(164)82(33-19-48-134-117(125)126)143-104(166)84(35-21-50-136-119(129)130)146-106(168)90(58-71-38-42-73-27-10-12-29-75(73)53-71)150-109(171)88(151-112(92)174)56-69-25-8-5-9-26-69/h4-13,23-30,38-45,53-54,60-62,65-67,81-95,157H,14-22,31-37,46-52,55-59,63-64,122H2,1-3H3,(H,138,160)(H,139,161)(H,140,158)(H,141,163)(H,142,164)(H,143,166)(H,144,165)(H,145,169)(H,146,168)(H,147,173)(H,148,162)(H,149,170)(H,150,171)(H,151,174)(H,152,175)(H,153,159)(H,154,167)(H,155,172)(H,177,178)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)/t65-,66+,67-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94+,95+/s2
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n/an/an/a 67n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095932
PNG
(CHEMBL3590369)
Show SMILES CCCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C122H164FN35O21/c1-4-5-33-88-116(177)158-55-19-17-40-97(158)115(176)155-94(62-74-42-46-76-30-13-15-32-78(76)57-74)109(170)147-83(35-20-50-135-118(125)126)103(164)143-68(2)98(159)142-69(3)99(160)156-95-66-140-100(161)79-63-80(65-81(64-79)102(163)151-90(58-70-25-8-6-9-26-70)111(172)152-92(110(171)149-88)60-72-43-47-82(123)48-44-72)101(162)141-67-96(113(174)150-89(117(178)179)34-16-18-49-124)157-107(168)87(39-24-54-139-122(133)134)146-105(166)85(37-22-52-137-120(129)130)144-104(165)84(36-21-51-136-119(127)128)145-106(167)86(38-23-53-138-121(131)132)148-108(169)93(61-73-41-45-75-29-12-14-31-77(75)56-73)153-112(173)91(154-114(95)175)59-71-27-10-7-11-28-71/h6-15,25-32,41-48,56-57,63-65,68-69,83-97H,4-5,16-24,33-40,49-55,58-62,66-67,124H2,1-3H3,(H,140,161)(H,141,162)(H,142,159)(H,143,164)(H,144,165)(H,145,167)(H,146,166)(H,147,170)(H,148,169)(H,149,171)(H,150,174)(H,151,163)(H,152,172)(H,153,173)(H,154,175)(H,155,176)(H,156,160)(H,157,168)(H,178,179)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H4,133,134,139)/t68-,69+,83-,84-,85-,86-,87-,88+,89-,90+,91-,92-,93-,94-,95-,96-,97+/m0/s1
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n/an/an/a 71n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095905
PNG
(CHEMBL3590308)
Show SMILES C[C@H](OP(O)(O)=O)[C@H]1NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C108H154N35O25P/c1-57-85(145)127-58(2)86(146)139-80-54-125-87(147)68-51-69(53-70(52-68)89(149)129-59(3)101(161)142(5)56-83(144)141-84(60(4)168-169(165,166)167)102(162)143-45-16-14-34-82(143)100(160)138-79(50-63-36-38-65-25-10-12-27-67(65)47-63)96(156)133-71(90(150)128-57)29-17-40-120-104(110)111)88(148)126-55-81(98(158)135-76(103(163)164)28-13-15-39-109)140-94(154)75(33-21-44-124-108(118)119)132-92(152)73(31-19-42-122-106(114)115)130-91(151)72(30-18-41-121-105(112)113)131-93(153)74(32-20-43-123-107(116)117)134-95(155)78(49-62-35-37-64-24-9-11-26-66(64)46-62)136-97(157)77(137-99(80)159)48-61-22-7-6-8-23-61/h6-12,22-27,35-38,46-47,51-53,57-60,71-82,84H,13-21,28-34,39-45,48-50,54-56,109H2,1-5H3,(H,125,147)(H,126,148)(H,127,145)(H,128,150)(H,129,149)(H,130,151)(H,131,153)(H,132,152)(H,133,156)(H,134,155)(H,135,158)(H,136,157)(H,137,159)(H,138,160)(H,139,146)(H,140,154)(H,141,144)(H,163,164)(H4,110,111,120)(H4,112,113,121)(H4,114,115,122)(H4,116,117,123)(H4,118,119,124)(H2,165,166,167)/t57-,58+,59+,60-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,84+/m0/s1
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n/an/an/a 72n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095945
PNG
(CHEMBL3590349)
Show SMILES C[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C113H160N38O23/c1-61-89(155)147-83-58-133-90(156)69-54-70(56-71(55-69)104(170)151-48-20-35-86(151)106(172)149(2)60-87(152)136-82(57-88(153)154)105(171)150-47-13-11-34-85(150)103(169)146-81(53-64-37-39-66-24-7-9-26-68(66)50-64)99(165)142-75(31-17-44-130-111(121)122)95(161)137-72(92(158)135-61)28-14-41-127-108(115)116)91(157)134-59-84(101(167)143-78(107(173)174)27-10-12-40-114)148-97(163)77(33-19-46-132-113(125)126)140-94(160)74(30-16-43-129-110(119)120)138-93(159)73(29-15-42-128-109(117)118)139-96(162)76(32-18-45-131-112(123)124)141-98(164)80(52-63-36-38-65-23-6-8-25-67(65)49-63)144-100(166)79(145-102(83)168)51-62-21-4-3-5-22-62/h3-9,21-26,36-39,49-50,54-56,61,72-86H,10-20,27-35,40-48,51-53,57-60,114H2,1-2H3,(H,133,156)(H,134,157)(H,135,158)(H,136,152)(H,137,161)(H,138,159)(H,139,162)(H,140,160)(H,141,164)(H,142,165)(H,143,167)(H,144,166)(H,145,168)(H,146,169)(H,147,155)(H,148,163)(H,153,154)(H,173,174)(H4,115,116,127)(H4,117,118,128)(H4,119,120,129)(H4,121,122,130)(H4,123,124,131)(H4,125,126,132)/t61-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82-,83+,84+,85-,86+/m1/s1
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n/an/an/a 72n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095914
PNG
(CHEMBL3590355)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C119H158FN35O22/c1-65-96(158)152-91-62-137-97(159)76-59-77(61-78(60-76)99(161)147-86(54-67-22-5-3-6-23-67)107(169)148-88(56-69-39-43-79(120)44-40-69)109(171)154-95(66(2)156)113(175)155-51-16-14-36-93(155)112(174)151-90(58-71-38-42-73-27-10-12-29-75(73)53-71)106(168)141-80(31-17-46-132-115(122)123)100(162)139-64-94(157)140-65)98(160)138-63-92(110(172)146-85(114(176)177)30-13-15-45-121)153-104(166)84(35-21-50-136-119(130)131)144-102(164)82(33-19-48-134-117(126)127)142-101(163)81(32-18-47-133-116(124)125)143-103(165)83(34-20-49-135-118(128)129)145-105(167)89(57-70-37-41-72-26-9-11-28-74(72)52-70)149-108(170)87(150-111(91)173)55-68-24-7-4-8-25-68/h3-12,22-29,37-44,52-53,59-61,65-66,80-93,95,156H,13-21,30-36,45-51,54-58,62-64,121H2,1-2H3,(H,137,159)(H,138,160)(H,139,162)(H,140,157)(H,141,168)(H,142,163)(H,143,165)(H,144,164)(H,145,167)(H,146,172)(H,147,161)(H,148,169)(H,149,170)(H,150,173)(H,151,174)(H,152,158)(H,153,166)(H,154,171)(H,176,177)(H4,122,123,132)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)(H4,130,131,136)/t65-,66+,80+,81+,82+,83+,84+,85+,86-,87+,88+,89+,90+,91+,92+,93-,95-/m1/s1
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n/an/an/a 74n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095948
PNG
(CHEMBL3590361)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C120H160ClN35O22/c1-65-96(158)140-66(2)97(159)153-92-63-138-98(160)77-60-78(62-79(61-77)100(162)148-87(55-68-23-6-4-7-24-68)108(170)149-89(57-70-40-44-80(121)45-41-70)110(172)155-95(67(3)157)114(176)156-52-17-15-37-94(156)113(175)152-91(59-72-39-43-74-28-11-13-30-76(74)54-72)107(169)145-81(101(163)141-65)32-18-47-133-116(123)124)99(161)139-64-93(111(173)147-86(115(177)178)31-14-16-46-122)154-105(167)85(36-22-51-137-120(131)132)144-103(165)83(34-20-49-135-118(127)128)142-102(164)82(33-19-48-134-117(125)126)143-104(166)84(35-21-50-136-119(129)130)146-106(168)90(58-71-38-42-73-27-10-12-29-75(73)53-71)150-109(171)88(151-112(92)174)56-69-25-8-5-9-26-69/h4-13,23-30,38-45,53-54,60-62,65-67,81-95,157H,14-22,31-37,46-52,55-59,63-64,122H2,1-3H3,(H,138,160)(H,139,161)(H,140,158)(H,141,163)(H,142,164)(H,143,166)(H,144,165)(H,145,169)(H,146,168)(H,147,173)(H,148,162)(H,149,170)(H,150,171)(H,151,174)(H,152,175)(H,153,159)(H,154,167)(H,155,172)(H,177,178)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)/t65-,66+,67-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94+,95+/m0/s1
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n/an/an/a 78n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095904
PNG
(CHEMBL3590310)
Show SMILES C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C110H153N35O23/c1-59-87(149)129-60(2)88(150)141-81-56-127-89(151)68-52-69(54-70(53-68)102(164)145-46-20-34-84(145)104(166)143(3)58-85(146)131-80(55-86(147)148)103(165)144-45-14-12-33-83(144)101(163)140-79(51-63-36-38-65-24-8-10-26-67(65)48-63)97(159)135-71(91(153)130-59)28-15-40-122-106(112)113)90(152)128-57-82(99(161)137-76(105(167)168)27-11-13-39-111)142-95(157)75(32-19-44-126-110(120)121)134-93(155)73(30-17-42-124-108(116)117)132-92(154)72(29-16-41-123-107(114)115)133-94(156)74(31-18-43-125-109(118)119)136-96(158)78(50-62-35-37-64-23-7-9-25-66(64)47-62)138-98(160)77(139-100(81)162)49-61-21-5-4-6-22-61/h4-10,21-26,35-38,47-48,52-54,59-60,71-84H,11-20,27-34,39-46,49-51,55-58,111H2,1-3H3,(H,127,151)(H,128,152)(H,129,149)(H,130,153)(H,131,146)(H,132,154)(H,133,156)(H,134,155)(H,135,159)(H,136,158)(H,137,161)(H,138,160)(H,139,162)(H,140,163)(H,141,150)(H,142,157)(H,147,148)(H,167,168)(H4,112,113,122)(H4,114,115,123)(H4,116,117,124)(H4,118,119,125)(H4,120,121,126)/t59-,60+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83+,84-/m0/s1
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n/an/an/a 87n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095947
PNG
(CHEMBL3590370)
Show SMILES C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)C[C@@H](CCC(O)=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C122H162FN35O23/c1-67-99(162)142-68(2)100(163)156-94-65-140-101(164)78-61-79(63-80(62-78)103(166)151-90(56-69-22-5-3-6-23-69)112(175)152-89(58-71-39-43-81(123)44-40-71)109(172)144-82(45-46-98(160)161)64-97(159)158-53-16-14-36-96(158)116(179)155-93(60-73-38-42-75-27-10-12-29-77(75)55-73)111(174)148-83(104(167)143-67)31-17-48-135-118(125)126)102(165)141-66-95(114(177)150-88(117(180)181)30-13-15-47-124)157-108(171)87(35-21-52-139-122(133)134)147-106(169)85(33-19-50-137-120(129)130)145-105(168)84(32-18-49-136-119(127)128)146-107(170)86(34-20-51-138-121(131)132)149-110(173)92(59-72-37-41-74-26-9-11-28-76(74)54-72)153-113(176)91(154-115(94)178)57-70-24-7-4-8-25-70/h3-12,22-29,37-44,54-55,61-63,67-68,82-96H,13-21,30-36,45-53,56-60,64-66,124H2,1-2H3,(H,140,164)(H,141,165)(H,142,162)(H,143,167)(H,144,172)(H,145,168)(H,146,170)(H,147,169)(H,148,174)(H,149,173)(H,150,177)(H,151,166)(H,152,175)(H,153,176)(H,154,178)(H,155,179)(H,156,163)(H,157,171)(H,160,161)(H,180,181)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H4,133,134,139)/t67-,68+,82+,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96+/m0/s1
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n/an/an/a 87n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095926
PNG
(CHEMBL3590372)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C126H164FN35O22/c1-70-102(164)153-92(59-72-25-6-3-7-26-72)114(176)159-98-68-144-103(165)82-65-83(67-84(66-82)105(167)154-93(60-73-27-8-4-9-28-73)112(174)157-95(62-75-44-48-85(127)49-45-75)116(178)161-101(71(2)163)120(182)162-56-19-17-41-100(162)119(181)158-97(64-77-43-47-79-32-13-15-34-81(79)58-77)111(173)150-86(106(168)146-70)36-20-51-139-122(129)130)104(166)145-69-99(118(180)152-91(121(183)184)35-16-18-50-128)160-115(177)94(61-74-29-10-5-11-30-74)156-113(175)96(63-76-42-46-78-31-12-14-33-80(78)57-76)155-110(172)90(40-24-55-143-126(137)138)149-108(170)88(38-22-53-141-124(133)134)147-107(169)87(37-21-52-140-123(131)132)148-109(171)89(151-117(98)179)39-23-54-142-125(135)136/h3-15,25-34,42-49,57-58,65-67,70-71,86-101,163H,16-24,35-41,50-56,59-64,68-69,128H2,1-2H3,(H,144,165)(H,145,166)(H,146,168)(H,147,169)(H,148,171)(H,149,170)(H,150,173)(H,151,179)(H,152,180)(H,153,164)(H,154,167)(H,155,172)(H,156,175)(H,157,174)(H,158,181)(H,159,176)(H,160,177)(H,161,178)(H,183,184)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t70-,71-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-,97-,98-,99-,100+,101+/m0/s1
PDB
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n/an/an/a 98n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095911
PNG
(CHEMBL3590358)
Show SMILES CC(C)[C@H]1NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C(=O)[C@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C116H160FN35O22/c1-61(2)90-109(171)147-84(53-66-37-41-76(117)42-38-66)105(167)151-91(64(5)153)110(172)152-49-16-14-34-89(152)108(170)146-86(55-68-36-40-70-25-10-12-27-72(70)51-68)103(165)141-77(29-17-44-129-112(119)120)97(159)137-62(3)92(154)136-63(4)93(155)148-87-59-134-94(156)73-56-74(58-75(57-73)96(158)150-90)95(157)135-60-88(106(168)143-82(111(173)174)28-13-15-43-118)149-101(163)81(33-21-48-133-116(127)128)140-99(161)79(31-19-46-131-114(123)124)138-98(160)78(30-18-45-130-113(121)122)139-100(162)80(32-20-47-132-115(125)126)142-102(164)85(54-67-35-39-69-24-9-11-26-71(69)50-67)144-104(166)83(145-107(87)169)52-65-22-7-6-8-23-65/h6-12,22-27,35-42,50-51,56-58,61-64,77-91,153H,13-21,28-34,43-49,52-55,59-60,118H2,1-5H3,(H,134,156)(H,135,157)(H,136,154)(H,137,159)(H,138,160)(H,139,162)(H,140,161)(H,141,165)(H,142,164)(H,143,168)(H,144,166)(H,145,169)(H,146,170)(H,147,171)(H,148,155)(H,149,163)(H,150,158)(H,151,167)(H,173,174)(H4,119,120,129)(H4,121,122,130)(H4,123,124,131)(H4,125,126,132)(H4,127,128,133)/t62-,63+,64-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+/m0/s1
PDB
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n/an/an/a 107n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095908
PNG
(CHEMBL3590312)
Show SMILES C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C114H157N35O22/c1-62-91(152)134-63(2)92(153)145-85-59-131-93(154)73-56-74(58-75(57-73)107(168)148(4)88(55-66-26-9-6-10-27-66)105(166)133-61-89(151)147-90(64(3)150)108(169)149-49-18-16-38-87(149)106(167)144-84(54-68-40-42-70-29-12-14-31-72(70)51-68)101(162)139-76(95(156)135-62)33-19-44-126-110(116)117)94(155)132-60-86(103(164)141-81(109(170)171)32-15-17-43-115)146-99(160)80(37-23-48-130-114(124)125)138-97(158)78(35-21-46-128-112(120)121)136-96(157)77(34-20-45-127-111(118)119)137-98(159)79(36-22-47-129-113(122)123)140-100(161)83(53-67-39-41-69-28-11-13-30-71(69)50-67)142-102(163)82(143-104(85)165)52-65-24-7-5-8-25-65/h5-14,24-31,39-42,50-51,56-58,62-64,76-88,90,150H,15-23,32-38,43-49,52-55,59-61,115H2,1-4H3,(H,131,154)(H,132,155)(H,133,166)(H,134,152)(H,135,156)(H,136,157)(H,137,159)(H,138,158)(H,139,162)(H,140,161)(H,141,164)(H,142,163)(H,143,165)(H,144,167)(H,145,153)(H,146,160)(H,147,151)(H,170,171)(H4,116,117,126)(H4,118,119,127)(H4,120,121,128)(H4,122,123,129)(H4,124,125,130)/t62-,63+,64-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88-,90+/m0/s1
PDB
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n/an/an/a 108n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095910
PNG
(CHEMBL3590314)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CCC(O)=O)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C119H165N35O23/c1-6-65(2)94-111(173)145-84(45-46-93(155)156)113(175)154-53-20-18-40-91(154)109(171)149-88(58-71-42-44-73-31-14-16-33-75(73)55-71)105(167)143-79(35-21-48-131-115(121)122)99(161)139-66(3)95(157)138-67(4)96(158)150-89-63-136-97(159)76-60-77(62-78(61-76)112(174)153(5)92(110(172)152-94)59-69-28-11-8-12-29-69)98(160)137-64-90(107(169)146-85(114(176)177)34-17-19-47-120)151-103(165)83(39-25-52-135-119(129)130)142-101(163)81(37-23-50-133-117(125)126)140-100(162)80(36-22-49-132-116(123)124)141-102(164)82(38-24-51-134-118(127)128)144-104(166)87(57-70-41-43-72-30-13-15-32-74(72)54-70)147-106(168)86(148-108(89)170)56-68-26-9-7-10-27-68/h7-16,26-33,41-44,54-55,60-62,65-67,79-92,94H,6,17-25,34-40,45-53,56-59,63-64,120H2,1-5H3,(H,136,159)(H,137,160)(H,138,157)(H,139,161)(H,140,162)(H,141,164)(H,142,163)(H,143,167)(H,144,166)(H,145,173)(H,146,169)(H,147,168)(H,148,170)(H,149,171)(H,150,158)(H,151,165)(H,152,172)(H,155,156)(H,176,177)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)(H4,129,130,135)/t65-,66-,67+,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91+,92-,94-/m0/s1
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n/an/an/a 125n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095924
PNG
(CHEMBL3590359)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C126H165N35O22/c1-71-102(163)152-92(60-73-28-7-3-8-29-73)115(176)159-99-70-144-104(165)84-66-83(67-85(68-84)105(166)153-93(61-74-30-9-4-10-31-74)113(174)154-95(63-76-34-13-6-14-35-76)116(177)160-101(72(2)162)120(181)161-57-22-20-46-100(161)119(180)157-97(65-78-48-50-80-37-16-18-39-82(80)59-78)112(173)149-86(106(167)145-71)41-23-52-138-122(128)129)103(164)143-69-98(117(178)151-91(121(182)183)40-19-21-51-127)158-110(171)90(45-27-56-142-126(136)137)148-108(169)88(43-25-54-140-124(132)133)146-107(168)87(42-24-53-139-123(130)131)147-109(170)89(44-26-55-141-125(134)135)150-111(172)96(64-77-47-49-79-36-15-17-38-81(79)58-77)155-114(175)94(156-118(99)179)62-75-32-11-5-12-33-75/h3-18,28-39,47-50,58-59,66-68,71-72,86-101,162H,19-27,40-46,51-57,60-65,69-70,127H2,1-2H3,(H,143,164)(H,144,165)(H,145,167)(H,146,168)(H,147,170)(H,148,169)(H,149,173)(H,150,172)(H,151,178)(H,152,163)(H,153,166)(H,154,174)(H,155,175)(H,156,179)(H,157,180)(H,158,171)(H,159,176)(H,160,177)(H,182,183)(H4,128,129,138)(H4,130,131,139)(H4,132,133,140)(H4,134,135,141)(H4,136,137,142)/t71-,72-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-,97-,98-,99-,100+,101+/m0/s1
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n/an/an/a 126n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095917
PNG
(CHEMBL3590353)
Show SMILES CN1CC(=O)N[C@H](CC(O)=O)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C1=O)C(=O)NC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](Cc1ccccc1)NC2=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C116H167N41O23/c1-155-62-89(158)141-84(59-90(159)160)107(177)156-49-12-10-35-87(156)105(175)152-83(55-65-38-40-67-24-6-8-26-69(67)52-65)101(171)148-77(32-17-46-136-114(126)127)97(167)144-75(30-15-44-134-112(122)123)95(165)146-79(34-19-48-138-116(130)131)99(169)154-86-61-140-92(162)71-56-70(57-72(58-71)106(176)157-50-20-36-88(157)108(155)178)91(161)139-60-85(103(173)149-80(109(179)180)27-9-11-41-117)153-98(168)78(33-18-47-137-115(128)129)145-94(164)74(29-14-43-133-111(120)121)142-93(163)73(28-13-42-132-110(118)119)143-96(166)76(31-16-45-135-113(124)125)147-100(170)82(54-64-37-39-66-23-5-7-25-68(66)51-64)150-102(172)81(151-104(86)174)53-63-21-3-2-4-22-63/h2-8,21-26,37-40,51-52,56-58,73-88H,9-20,27-36,41-50,53-55,59-62,117H2,1H3,(H,139,161)(H,140,162)(H,141,158)(H,142,163)(H,143,166)(H,144,167)(H,145,164)(H,146,165)(H,147,170)(H,148,171)(H,149,173)(H,150,172)(H,151,174)(H,152,175)(H,153,168)(H,154,169)(H,159,160)(H,179,180)(H4,118,119,132)(H4,120,121,133)(H4,122,123,134)(H4,124,125,135)(H4,126,127,136)(H4,128,129,137)(H4,130,131,138)/t73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,83-,84+,85-,86-,87+,88-/m0/s1
PDB
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n/an/an/a 131n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095922
PNG
(CHEMBL3590373)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C126H164FN35O22/c1-70-102(164)153-92(59-72-25-6-3-7-26-72)115(177)160-98-68-144-103(165)82-65-83(67-84(66-82)105(167)154-93(60-73-27-8-4-9-28-73)113(175)157-95(62-75-44-48-85(127)49-45-75)116(178)161-101(71(2)163)120(182)162-56-19-17-41-100(162)119(181)158-97(64-77-43-47-79-32-13-15-34-81(79)58-77)112(174)149-86(106(168)146-70)36-20-51-139-122(129)130)104(166)145-69-99(118(180)152-91(121(183)184)35-16-18-50-128)159-110(172)90(40-24-55-143-126(137)138)148-107(169)87(37-21-52-140-123(131)132)150-111(173)94(61-74-29-10-5-11-30-74)156-114(176)96(63-76-42-46-78-31-12-14-33-80(78)57-76)155-109(171)89(39-23-54-142-125(135)136)147-108(170)88(151-117(98)179)38-22-53-141-124(133)134/h3-15,25-34,42-49,57-58,65-67,70-71,86-101,163H,16-24,35-41,50-56,59-64,68-69,128H2,1-2H3,(H,144,165)(H,145,166)(H,146,168)(H,147,170)(H,148,169)(H,149,174)(H,150,173)(H,151,179)(H,152,180)(H,153,164)(H,154,167)(H,155,171)(H,156,176)(H,157,175)(H,158,181)(H,159,172)(H,160,177)(H,161,178)(H,183,184)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t70-,71-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-,97-,98-,99-,100+,101+/m0/s1
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n/an/an/a 138n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095909
PNG
(CHEMBL3590313)
Show SMILES C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O)c1ccccc1
Show InChI InChI=1S/C117H157N37O23/c1-63-93(157)138-64(2)94(158)151-88-60-135-95(159)73-55-74(57-75(56-73)97(161)153-92(70-26-7-4-8-27-70)110(174)150-87(58-76-59-129-62-137-76)106(170)145-82(41-42-91(155)156)111(175)154-49-16-14-36-90(154)109(173)149-86(54-67-38-40-69-25-10-12-29-72(69)51-67)104(168)143-77(98(162)139-63)31-17-44-130-113(119)120)96(160)136-61-89(107(171)146-83(112(176)177)30-13-15-43-118)152-102(166)81(35-21-48-134-117(127)128)142-100(164)79(33-19-46-132-115(123)124)140-99(163)78(32-18-45-131-114(121)122)141-101(165)80(34-20-47-133-116(125)126)144-103(167)85(53-66-37-39-68-24-9-11-28-71(68)50-66)147-105(169)84(148-108(88)172)52-65-22-5-3-6-23-65/h3-12,22-29,37-40,50-51,55-57,59,62-64,77-90,92H,13-21,30-36,41-49,52-54,58,60-61,118H2,1-2H3,(H,129,137)(H,135,159)(H,136,160)(H,138,157)(H,139,162)(H,140,163)(H,141,165)(H,142,164)(H,143,168)(H,144,167)(H,145,170)(H,146,171)(H,147,169)(H,148,172)(H,149,173)(H,150,174)(H,151,158)(H,152,166)(H,153,161)(H,155,156)(H,176,177)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t63-,64+,77-,78-,79-,80-,81-,82+,83-,84-,85-,86-,87-,88-,89-,90+,92-/m0/s1
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n/an/an/a 147n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095912
PNG
(CHEMBL3590357)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C114H156FN35O22/c1-60-90(152)134-61(2)92(154)147-86-58-132-93(155)72-55-73(57-74(56-72)95(157)135-62(3)91(153)143-83(52-65-36-40-75(115)41-37-65)104(166)149-89(63(4)151)108(170)150-48-15-13-33-88(150)107(169)146-85(54-67-35-39-69-24-9-11-26-71(69)50-67)102(164)140-76(96(158)136-60)28-16-43-127-110(117)118)94(156)133-59-87(105(167)142-81(109(171)172)27-12-14-42-116)148-100(162)80(32-20-47-131-114(125)126)139-98(160)78(30-18-45-129-112(121)122)137-97(159)77(29-17-44-128-111(119)120)138-99(161)79(31-19-46-130-113(123)124)141-101(163)84(53-66-34-38-68-23-8-10-25-70(68)49-66)144-103(165)82(145-106(86)168)51-64-21-6-5-7-22-64/h5-11,21-26,34-41,49-50,55-57,60-63,76-89,151H,12-20,27-33,42-48,51-54,58-59,116H2,1-4H3,(H,132,155)(H,133,156)(H,134,152)(H,135,157)(H,136,158)(H,137,159)(H,138,161)(H,139,160)(H,140,164)(H,141,163)(H,142,167)(H,143,153)(H,144,165)(H,145,168)(H,146,169)(H,147,154)(H,148,162)(H,149,166)(H,171,172)(H4,117,118,127)(H4,119,120,128)(H4,121,122,129)(H4,123,124,130)(H4,125,126,131)/t60-,61+,62+,63-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,89+/m0/s1
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n/an/an/a 149n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095943
PNG
(CHEMBL3590362)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C117H159N37O22/c1-63-93(156)138-64(2)94(157)151-89-60-135-95(158)74-55-75(57-76(56-74)97(160)146-84(51-66-23-6-4-7-24-66)105(168)149-88(58-77-59-129-62-137-77)107(170)153-92(65(3)155)111(174)154-48-17-15-37-91(154)110(173)150-87(54-69-39-41-71-28-11-13-30-73(71)50-69)104(167)143-78(98(161)139-63)32-18-43-130-113(119)120)96(159)136-61-90(108(171)145-83(112(175)176)31-14-16-42-118)152-102(165)82(36-22-47-134-117(127)128)142-100(163)80(34-20-45-132-115(123)124)140-99(162)79(33-19-44-131-114(121)122)141-101(164)81(35-21-46-133-116(125)126)144-103(166)86(53-68-38-40-70-27-10-12-29-72(70)49-68)147-106(169)85(148-109(89)172)52-67-25-8-5-9-26-67/h4-13,23-30,38-41,49-50,55-57,59,62-65,78-92,155H,14-22,31-37,42-48,51-54,58,60-61,118H2,1-3H3,(H,129,137)(H,135,158)(H,136,159)(H,138,156)(H,139,161)(H,140,162)(H,141,164)(H,142,163)(H,143,167)(H,144,166)(H,145,171)(H,146,160)(H,147,169)(H,148,172)(H,149,168)(H,150,173)(H,151,157)(H,152,165)(H,153,170)(H,175,176)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t63-,64+,65-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91+,92+/m0/s1
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n/an/an/a 168n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50481980
PNG
(CHEMBL1089627)
Show SMILES C[C@@H](OP(O)(O)=O)[C@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
Show InChI InChI=1S/C64H108N29O15P/c1-34(108-109(105,106)107)48-58(104)93-31-5-4-20-46(93)57(103)91-45(33-35-21-22-36-12-2-3-13-37(36)32-35)56(102)89-42(18-10-29-82-63(74)75)52(98)85-39(15-7-26-79-60(68)69)49(95)84-38(14-6-25-78-59(66)67)50(96)86-41(17-9-28-81-62(72)73)53(99)90-44(23-24-47(65)94)54(100)87-40(16-8-27-80-61(70)71)51(97)88-43(55(101)92-48)19-11-30-83-64(76)77/h2-3,12-13,21-22,32,34,38-46,48H,4-11,14-20,23-31,33H2,1H3,(H2,65,94)(H,84,95)(H,85,98)(H,86,96)(H,87,100)(H,88,97)(H,89,102)(H,90,99)(H,91,103)(H,92,101)(H4,66,67,78)(H4,68,69,79)(H4,70,71,80)(H4,72,73,81)(H4,74,75,82)(H4,76,77,83)(H2,105,106,107)/t34-,38-,39-,40-,41-,42-,43-,44+,45+,46+,48-/m1/s1
PDB
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UniProtKB/SwissProt

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n/an/an/a 170n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration colorimetry


J Med Chem 53: 2494-501 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095937
PNG
(CHEMBL3590344)
Show SMILES C[C@@H]1NC(=O)CCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C110H153N35O23/c1-60-88(150)141-81-57-128-89(151)68-53-69(55-70(54-68)102(164)145-47-19-33-84(145)104(166)143(2)59-86(147)131-80(56-87(148)149)103(165)144-46-13-11-32-83(144)101(163)140-79(52-63-35-37-65-23-7-9-25-67(65)49-63)97(159)132-71(27-14-40-123-106(112)113)91(153)122-45-38-85(146)130-60)90(152)129-58-82(99(161)137-76(105(167)168)26-10-12-39-111)142-95(157)75(31-18-44-127-110(120)121)135-93(155)73(29-16-42-125-108(116)117)133-92(154)72(28-15-41-124-107(114)115)134-94(156)74(30-17-43-126-109(118)119)136-96(158)78(51-62-34-36-64-22-6-8-24-66(64)48-62)138-98(160)77(139-100(81)162)50-61-20-4-3-5-21-61/h3-9,20-25,34-37,48-49,53-55,60,71-84H,10-19,26-33,38-47,50-52,56-59,111H2,1-2H3,(H,122,153)(H,128,151)(H,129,152)(H,130,146)(H,131,147)(H,132,159)(H,133,154)(H,134,156)(H,135,155)(H,136,158)(H,137,161)(H,138,160)(H,139,162)(H,140,163)(H,141,150)(H,142,157)(H,148,149)(H,167,168)(H4,112,113,123)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t60-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83+,84-/m0/s1
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n/an/an/a 175n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095946
PNG
(CHEMBL3590348)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C112H157N35O23/c1-60(2)88-103(165)131-61(3)89(151)142-82-57-129-90(152)69-53-70(55-71(54-69)104(166)147-47-21-35-85(147)106(168)145(4)59-86(148)132-81(56-87(149)150)105(167)146-46-15-13-34-84(146)102(164)141-80(52-64-37-39-66-25-9-11-27-68(66)49-64)98(160)137-76(96(158)144-88)33-20-45-128-112(122)123)91(153)130-58-83(100(162)138-77(107(169)170)28-12-14-40-113)143-95(157)75(32-19-44-127-111(120)121)135-93(155)73(30-17-42-125-109(116)117)133-92(154)72(29-16-41-124-108(114)115)134-94(156)74(31-18-43-126-110(118)119)136-97(159)79(51-63-36-38-65-24-8-10-26-67(65)48-63)139-99(161)78(140-101(82)163)50-62-22-6-5-7-23-62/h5-11,22-27,36-39,48-49,53-55,60-61,72-85,88H,12-21,28-35,40-47,50-52,56-59,113H2,1-4H3,(H,129,152)(H,130,153)(H,131,165)(H,132,148)(H,133,154)(H,134,156)(H,135,155)(H,136,159)(H,137,160)(H,138,162)(H,139,161)(H,140,163)(H,141,164)(H,142,151)(H,143,157)(H,144,158)(H,149,150)(H,169,170)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)(H4,122,123,128)/t61-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82+,83+,84-,85+,88+/m1/s1
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n/an/an/a 175n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095941
PNG
(CHEMBL3590363)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C120H160BrN35O22/c1-65-96(158)140-66(2)97(159)153-92-63-138-98(160)77-60-78(62-79(61-77)100(162)148-87(55-68-23-6-4-7-24-68)108(170)149-89(57-70-40-44-80(121)45-41-70)110(172)155-95(67(3)157)114(176)156-52-17-15-37-94(156)113(175)152-91(59-72-39-43-74-28-11-13-30-76(74)54-72)107(169)145-81(101(163)141-65)32-18-47-133-116(123)124)99(161)139-64-93(111(173)147-86(115(177)178)31-14-16-46-122)154-105(167)85(36-22-51-137-120(131)132)144-103(165)83(34-20-49-135-118(127)128)142-102(164)82(33-19-48-134-117(125)126)143-104(166)84(35-21-50-136-119(129)130)146-106(168)90(58-71-38-42-73-27-10-12-29-75(73)53-71)150-109(171)88(151-112(92)174)56-69-25-8-5-9-26-69/h4-13,23-30,38-45,53-54,60-62,65-67,81-95,157H,14-22,31-37,46-52,55-59,63-64,122H2,1-3H3,(H,138,160)(H,139,161)(H,140,158)(H,141,163)(H,142,164)(H,143,166)(H,144,165)(H,145,169)(H,146,168)(H,147,173)(H,148,162)(H,149,170)(H,150,171)(H,151,174)(H,152,175)(H,153,159)(H,154,167)(H,155,172)(H,177,178)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)/t65-,66+,67-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94+,95+/m0/s1
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n/an/an/a 178n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095919
PNG
(CHEMBL3590352)
Show SMILES CC(C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C115H164N38O23/c1-62(2)90-105(171)149-85-60-136-92(158)71-55-70(56-72(57-71)106(172)153-49-21-36-87(153)108(174)151(3)61-88(154)137-83(58-89(155)156)107(173)152-48-14-12-35-86(152)104(170)147-82(54-65-38-40-67-25-8-10-27-69(67)51-65)100(166)143-76(32-18-45-132-113(123)124)96(162)141-78(98(164)150-90)34-20-47-134-115(127)128)91(157)135-59-84(102(168)144-79(109(175)176)28-11-13-41-116)148-97(163)77(33-19-46-133-114(125)126)140-94(160)74(30-16-43-130-111(119)120)138-93(159)73(29-15-42-129-110(117)118)139-95(161)75(31-17-44-131-112(121)122)142-99(165)81(53-64-37-39-66-24-7-9-26-68(66)50-64)145-101(167)80(146-103(85)169)52-63-22-5-4-6-23-63/h4-10,22-27,37-40,50-51,55-57,62,73-87,90H,11-21,28-36,41-49,52-54,58-61,116H2,1-3H3,(H,135,157)(H,136,158)(H,137,154)(H,138,159)(H,139,161)(H,140,160)(H,141,162)(H,142,165)(H,143,166)(H,144,168)(H,145,167)(H,146,169)(H,147,170)(H,148,163)(H,149,171)(H,150,164)(H,155,156)(H,175,176)(H4,117,118,129)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86+,87-,90+/m0/s1
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n/an/an/a 192n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095925
PNG
(CHEMBL3590318)
Show SMILES C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)CCNC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C110H153N35O23/c1-60-88(150)122-45-38-85(146)132-81-57-128-89(151)68-53-69(55-70(54-68)102(164)145-47-19-33-84(145)104(166)143(2)59-86(147)131-80(56-87(148)149)103(165)144-46-13-11-32-83(144)101(163)141-79(52-63-35-37-65-23-7-9-25-67(65)49-63)97(159)136-71(91(153)130-60)27-14-40-123-106(112)113)90(152)129-58-82(100(162)138-76(105(167)168)26-10-12-39-111)142-95(157)75(31-18-44-127-110(120)121)135-93(155)73(29-16-42-125-108(116)117)133-92(154)72(28-15-41-124-107(114)115)134-94(156)74(30-17-43-126-109(118)119)137-96(158)78(51-62-34-36-64-22-6-8-24-66(64)48-62)139-98(160)77(140-99(81)161)50-61-20-4-3-5-21-61/h3-9,20-25,34-37,48-49,53-55,60,71-84H,10-19,26-33,38-47,50-52,56-59,111H2,1-2H3,(H,122,150)(H,128,151)(H,129,152)(H,130,153)(H,131,147)(H,132,146)(H,133,154)(H,134,156)(H,135,155)(H,136,159)(H,137,158)(H,138,162)(H,139,160)(H,140,161)(H,141,163)(H,142,157)(H,148,149)(H,167,168)(H4,112,113,123)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t60-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83+,84-/m0/s1
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n/an/an/a 208n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095931
PNG
(CHEMBL3590347)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C116H157N35O24/c1-63-93(156)147-87-60-133-94(157)72-56-73(58-74(57-72)108(171)151-49-19-33-90(151)110(173)149(2)62-91(153)136-86(59-92(154)155)109(172)150-48-13-11-32-89(150)107(170)146-85(55-67-35-39-69-23-7-9-25-71(69)51-67)103(166)141-79(30-17-46-131-115(124)125)99(162)143-82(101(164)135-63)53-65-36-40-75(152)41-37-65)95(158)134-61-88(105(168)142-81(111(174)175)26-10-12-42-117)148-100(163)80(31-18-47-132-116(126)127)139-97(160)77(28-15-44-129-113(120)121)137-96(159)76(27-14-43-128-112(118)119)138-98(161)78(29-16-45-130-114(122)123)140-102(165)84(54-66-34-38-68-22-6-8-24-70(68)50-66)144-104(167)83(145-106(87)169)52-64-20-4-3-5-21-64/h3-9,20-25,34-41,50-51,56-58,63,76-90,152H,10-19,26-33,42-49,52-55,59-62,117H2,1-2H3,(H,133,157)(H,134,158)(H,135,164)(H,136,153)(H,137,159)(H,138,161)(H,139,160)(H,140,165)(H,141,166)(H,142,168)(H,143,162)(H,144,167)(H,145,169)(H,146,170)(H,147,156)(H,148,163)(H,154,155)(H,174,175)(H4,118,119,128)(H4,120,121,129)(H4,122,123,130)(H4,124,125,131)(H4,126,127,132)/t63-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87+,88+,89-,90+/m1/s1
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n/an/an/a 217n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095933
PNG
(CHEMBL3590346)
Show SMILES C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C113H158N36O24/c1-60-89(153)133-62(3)91(155)145-83-57-130-92(156)70-53-71(55-72(54-70)105(169)149-47-21-35-86(149)107(171)147(4)59-87(150)135-82(56-88(151)152)106(170)148-46-15-13-34-85(148)104(168)144-81(52-65-37-39-67-25-9-11-27-69(67)49-65)100(164)139-73(29-16-41-125-109(115)116)94(158)134-61(2)90(154)132-60)93(157)131-58-84(102(166)141-78(108(172)173)28-12-14-40-114)146-98(162)77(33-20-45-129-113(123)124)138-96(160)75(31-18-43-127-111(119)120)136-95(159)74(30-17-42-126-110(117)118)137-97(161)76(32-19-44-128-112(121)122)140-99(163)80(51-64-36-38-66-24-8-10-26-68(66)48-64)142-101(165)79(143-103(83)167)50-63-22-6-5-7-23-63/h5-11,22-27,36-39,48-49,53-55,60-62,73-86H,12-21,28-35,40-47,50-52,56-59,114H2,1-4H3,(H,130,156)(H,131,157)(H,132,154)(H,133,153)(H,134,158)(H,135,150)(H,136,159)(H,137,161)(H,138,160)(H,139,164)(H,140,163)(H,141,166)(H,142,165)(H,143,167)(H,144,168)(H,145,155)(H,146,162)(H,151,152)(H,172,173)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)(H4,123,124,129)/t60-,61+,62-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82-,83+,84+,85-,86+/m1/s1
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n/an/an/a 249n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095929
PNG
(CHEMBL3590316)
Show SMILES C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C107H148N34O22/c1-58-85(145)137-79-55-124-86(146)66-51-67(53-68(52-66)99(159)141-45-19-33-82(141)101(161)139(2)57-83(142)127-78(54-84(143)144)100(160)140-44-13-11-32-81(140)98(158)136-77(50-61-35-37-63-23-7-9-25-65(63)47-61)94(154)131-69(88(148)126-58)27-14-39-119-103(109)110)87(147)125-56-80(96(156)133-74(102(162)163)26-10-12-38-108)138-92(152)73(31-18-43-123-107(117)118)130-90(150)71(29-16-41-121-105(113)114)128-89(149)70(28-15-40-120-104(111)112)129-91(151)72(30-17-42-122-106(115)116)132-93(153)76(49-60-34-36-62-22-6-8-24-64(62)46-60)134-95(155)75(135-97(79)157)48-59-20-4-3-5-21-59/h3-9,20-25,34-37,46-47,51-53,58,69-82H,10-19,26-33,38-45,48-50,54-57,108H2,1-2H3,(H,124,146)(H,125,147)(H,126,148)(H,127,142)(H,128,149)(H,129,151)(H,130,150)(H,131,154)(H,132,153)(H,133,156)(H,134,155)(H,135,157)(H,136,158)(H,137,145)(H,138,152)(H,143,144)(H,162,163)(H4,109,110,119)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/t58-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,81+,82-/m0/s1
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n/an/an/a 259n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095944
PNG
(CHEMBL3590350)
Show SMILES C[C@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C111H153N35O25/c1-59-88(152)142-81-56-128-89(153)67-51-68(53-69(52-67)103(167)146-45-19-33-84(146)105(169)144(2)58-85(147)131-80(55-87(150)151)104(168)145-44-13-11-32-83(145)102(166)141-78(50-62-35-37-64-23-7-9-25-66(64)47-62)98(162)136-73(30-17-42-126-110(119)120)94(158)140-79(54-86(148)149)96(160)130-59)90(154)129-57-82(100(164)137-75(106(170)171)26-10-12-38-112)143-95(159)74(31-18-43-127-111(121)122)134-92(156)71(28-15-40-124-108(115)116)132-91(155)70(27-14-39-123-107(113)114)133-93(157)72(29-16-41-125-109(117)118)135-97(161)77(49-61-34-36-63-22-6-8-24-65(63)46-61)138-99(163)76(139-101(81)165)48-60-20-4-3-5-21-60/h3-9,20-25,34-37,46-47,51-53,59,70-84H,10-19,26-33,38-45,48-50,54-58,112H2,1-2H3,(H,128,153)(H,129,154)(H,130,160)(H,131,147)(H,132,155)(H,133,157)(H,134,156)(H,135,161)(H,136,162)(H,137,164)(H,138,163)(H,139,165)(H,140,158)(H,141,166)(H,142,152)(H,143,159)(H,148,149)(H,150,151)(H,170,171)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)/t59-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80-,81+,82+,83-,84+/m1/s1
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n/an/an/a 319n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095904
PNG
(CHEMBL3590310)
Show SMILES C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CNC3=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C110H153N35O23/c1-59-87(149)129-60(2)88(150)141-81-56-127-89(151)68-52-69(54-70(53-68)102(164)145-46-20-34-84(145)104(166)143(3)58-85(146)131-80(55-86(147)148)103(165)144-45-14-12-33-83(144)101(163)140-79(51-63-36-38-65-24-8-10-26-67(65)48-63)97(159)135-71(91(153)130-59)28-15-40-122-106(112)113)90(152)128-57-82(99(161)137-76(105(167)168)27-11-13-39-111)142-95(157)75(32-19-44-126-110(120)121)134-93(155)73(30-17-42-124-108(116)117)132-92(154)72(29-16-41-123-107(114)115)133-94(156)74(31-18-43-125-109(118)119)136-96(158)78(50-62-35-37-64-23-7-9-25-66(64)47-62)138-98(160)77(139-100(81)162)49-61-21-5-4-6-22-61/h4-10,21-26,35-38,47-48,52-54,59-60,71-84H,11-20,27-34,39-46,49-51,55-58,111H2,1-3H3,(H,127,151)(H,128,152)(H,129,149)(H,130,153)(H,131,146)(H,132,154)(H,133,156)(H,134,155)(H,135,159)(H,136,158)(H,137,161)(H,138,160)(H,139,162)(H,140,163)(H,141,150)(H,142,157)(H,147,148)(H,167,168)(H4,112,113,122)(H4,114,115,123)(H4,116,117,124)(H4,118,119,125)(H4,120,121,126)/t59-,60+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83+,84-/m0/s1
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n/an/an/a 342n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50095935
PNG
(CHEMBL3590345)
Show SMILES CN1CC(=O)N[C@H](CC(O)=O)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCC(=O)NCCC(=O)N[C@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C1=O)C(=O)NC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](Cc1ccccc1)NC2=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C110H153N35O23/c1-143-60-87(148)131-80(57-88(149)150)103(165)144-47-12-10-31-83(144)101(163)141-79(53-63-34-36-65-22-6-8-24-67(65)50-63)97(159)133-71(26-13-40-124-106(112)113)91(153)123-46-37-85(146)122-45-38-86(147)132-81-58-129-89(151)68-54-69(56-70(55-68)102(164)145-48-18-32-84(145)104(143)166)90(152)130-59-82(100(162)138-76(105(167)168)25-9-11-39-111)142-95(157)75(30-17-44-128-110(120)121)136-93(155)73(28-15-42-126-108(116)117)134-92(154)72(27-14-41-125-107(114)115)135-94(156)74(29-16-43-127-109(118)119)137-96(158)78(52-62-33-35-64-21-5-7-23-66(64)49-62)139-98(160)77(140-99(81)161)51-61-19-3-2-4-20-61/h2-8,19-24,33-36,49-50,54-56,71-84H,9-18,25-32,37-48,51-53,57-60,111H2,1H3,(H,122,146)(H,123,153)(H,129,151)(H,130,152)(H,131,148)(H,132,147)(H,133,159)(H,134,154)(H,135,156)(H,136,155)(H,137,158)(H,138,162)(H,139,160)(H,140,161)(H,141,163)(H,142,157)(H,149,150)(H,167,168)(H4,112,113,124)(H4,114,115,125)(H4,116,117,126)(H4,118,119,127)(H4,120,121,128)/t71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83+,84-/m0/s1
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n/an/an/a 483n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as incr...


J Med Chem 58: 6306-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00411
BindingDB Entry DOI: 10.7270/Q2T72K6Z
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329853
PNG
(2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic a...)
Show SMILES OC(=O)c1nc([nH]c1C(O)=O)-c1cccc(F)c1
Show InChI InChI=1S/C11H7FN2O4/c12-6-3-1-2-5(4-6)9-13-7(10(15)16)8(14-9)11(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)
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n/an/an/a 520n/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to Pin1 by isothermal calorimetry


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
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