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PubMed code 28181383

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
Haspin


(Homo sapiens (Human))
BDBM224008
PNG
(ARC-3429)
Show SMILES CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCC[NH3+])C(N)=O
Show InChI InChI=1S/C60H101IN24O18/c1-28(63)49(93)80-34(15-11-23-73-59(67)68)52(96)81-33(14-7-10-21-71-40(89)25-37(58(101)102)78-39(88)17-5-4-9-22-72-56(100)45-43(90)44(91)57(103-45)85-26-31(61)41-46(65)75-27-76-48(41)85)51(95)82-35(16-12-24-74-60(69)70)53(97)83-36(18-19-38(64)87)54(98)84-42(30(3)86)55(99)77-29(2)50(94)79-32(47(66)92)13-6-8-20-62/h26-30,32-37,42-45,57,86,90-91H,4-25,62-63H2,1-3H3,(H2,64,87)(H2,66,92)(H,71,89)(H,72,100)(H,77,99)(H,78,88)(H,79,94)(H,80,93)(H,81,96)(H,82,95)(H,83,97)(H,84,98)(H,101,102)(H2,65,75,76)(H4,67,68,73)(H4,69,70,74)/p+3/t28-,29-,30?,32+,33-,34-,35-,36-,37+,42-,43-,44+,45-,57+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.0190n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
Haspin


(Homo sapiens (Human))
BDBM224009
PNG
(ARC-3430)
Show SMILES C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1S/C85H121IN26O22/c1-41(87)72(120)105-54(19-15-33-98-84(91)92)76(124)106-53(18-11-13-30-95-62(116)38-57(83(131)132)103-61(115)21-9-8-12-31-97-80(128)68-66(117)67(118)81(134-68)112-39-51(86)64-69(89)100-40-101-71(64)112)75(123)107-55(20-16-34-99-85(93)94)77(125)108-56(28-29-60(88)114)78(126)109-65(43(3)113)79(127)102-42(2)73(121)104-52(70(90)119)17-10-14-32-96-74(122)44-22-25-47(50(35-44)82(129)130)63-48-26-23-45(110(4)5)36-58(48)133-59-37-46(111(6)7)24-27-49(59)63/h22-27,35-37,39-43,52-57,65-68,81,113,117-118H,8-21,28-34,38,87H2,1-7H3,(H26-,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,114,115,116,119,120,121,122,123,124,125,126,127,128,129,130,131,132)/p+3/t41-,42-,43?,52+,53-,54-,55-,56-,57+,65-,66-,67+,68-,81+/m0/s1
PDB

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.5n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (human))
BDBM224008
PNG
(ARC-3429)
Show SMILES CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCC[NH3+])C(N)=O
Show InChI InChI=1S/C60H101IN24O18/c1-28(63)49(93)80-34(15-11-23-73-59(67)68)52(96)81-33(14-7-10-21-71-40(89)25-37(58(101)102)78-39(88)17-5-4-9-22-72-56(100)45-43(90)44(91)57(103-45)85-26-31(61)41-46(65)75-27-76-48(41)85)51(95)82-35(16-12-24-74-60(69)70)53(97)83-36(18-19-38(64)87)54(98)84-42(30(3)86)55(99)77-29(2)50(94)79-32(47(66)92)13-6-8-20-62/h26-30,32-37,42-45,57,86,90-91H,4-25,62-63H2,1-3H3,(H2,64,87)(H2,66,92)(H,71,89)(H,72,100)(H,77,99)(H,78,88)(H,79,94)(H,80,93)(H,81,96)(H,82,95)(H,83,97)(H,84,98)(H,101,102)(H2,65,75,76)(H4,67,68,73)(H4,69,70,74)/p+3/t28-,29-,30?,32+,33-,34-,35-,36-,37+,42-,43-,44+,45-,57+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 94n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (human))
BDBM224010
PNG
(ARC-3384)
Show SMILES CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1S/C85H122N26O22/c1-42(86)72(119)104-55(19-15-34-97-84(90)91)76(123)105-54(18-11-13-31-94-63(115)40-58(83(130)131)102-62(114)21-9-8-12-32-96-80(127)68-66(116)67(117)81(133-68)111-36-30-51-69(88)99-41-100-71(51)111)75(122)106-56(20-16-35-98-85(92)93)77(124)107-57(28-29-61(87)113)78(125)108-65(44(3)112)79(126)101-43(2)73(120)103-53(70(89)118)17-10-14-33-95-74(121)45-22-25-48(52(37-45)82(128)129)64-49-26-23-46(109(4)5)38-59(49)132-60-39-47(110(6)7)24-27-50(60)64/h22-27,30,36-39,41-44,53-58,65-68,81,112,116-117H,8-21,28-29,31-35,40,86H2,1-7H3,(H26-,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,113,114,115,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+3/t42-,43-,44?,53+,54-,55-,56-,57-,58+,65-,66-,67+,68-,81+/m0/s1
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 52n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (human))
BDBM224011
PNG
(ARC-3380)
Show SMILES CCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(C)O)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1S/C105H160N28O24/c1-9-10-11-12-13-14-15-16-17-18-20-36-80(136)114-47-26-23-32-71(94(145)124-70(89(109)141)31-22-28-50-116-93(144)62-38-41-65(69(54-62)102(152)153)83-66-42-39-63(131(5)6)55-77(66)156-78-56-64(132(7)8)40-43-67(78)83)126-92(143)60(3)122-99(150)84(61(4)134)130-98(149)75(44-45-79(107)135)129-97(148)74(35-30-52-119-105(112)113)128-95(146)72(127-96(147)73(125-91(142)59(2)106)34-29-51-118-104(110)111)33-24-27-48-115-82(138)57-76(103(154)155)123-81(137)37-21-19-25-49-117-100(151)87-85(139)86(140)101(157-87)133-53-46-68-88(108)120-58-121-90(68)133/h38-43,46,53-56,58-61,70-76,84-87,101,134,139-140H,9-37,44-45,47-52,57,106H2,1-8H3,(H28-,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,135,136,137,138,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155)/p+3/t59-,60-,61?,70+,71+,72-,73-,74-,75-,76+,84-,85-,86+,87-,101+/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 9.60n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
Haspin


(Homo sapiens (Human))
BDBM224011
PNG
(ARC-3380)
Show SMILES CCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(C)O)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1S/C105H160N28O24/c1-9-10-11-12-13-14-15-16-17-18-20-36-80(136)114-47-26-23-32-71(94(145)124-70(89(109)141)31-22-28-50-116-93(144)62-38-41-65(69(54-62)102(152)153)83-66-42-39-63(131(5)6)55-77(66)156-78-56-64(132(7)8)40-43-67(78)83)126-92(143)60(3)122-99(150)84(61(4)134)130-98(149)75(44-45-79(107)135)129-97(148)74(35-30-52-119-105(112)113)128-95(146)72(127-96(147)73(125-91(142)59(2)106)34-29-51-118-104(110)111)33-24-27-48-115-82(138)57-76(103(154)155)123-81(137)37-21-19-25-49-117-100(151)87-85(139)86(140)101(157-87)133-53-46-68-88(108)120-58-121-90(68)133/h38-43,46,53-56,58-61,70-76,84-87,101,134,139-140H,9-37,44-45,47-52,57,106H2,1-8H3,(H28-,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,135,136,137,138,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155)/p+3/t59-,60-,61?,70+,71+,72-,73-,74-,75-,76+,84-,85-,86+,87-,101+/m0/s1
PDB

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 8.40n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
Haspin


(Homo sapiens (Human))
BDBM224010
PNG
(ARC-3384)
Show SMILES CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1S/C85H122N26O22/c1-42(86)72(119)104-55(19-15-34-97-84(90)91)76(123)105-54(18-11-13-31-94-63(115)40-58(83(130)131)102-62(114)21-9-8-12-32-96-80(127)68-66(116)67(117)81(133-68)111-36-30-51-69(88)99-41-100-71(51)111)75(122)106-56(20-16-35-98-85(92)93)77(124)107-57(28-29-61(87)113)78(125)108-65(44(3)112)79(126)101-43(2)73(120)103-53(70(89)118)17-10-14-33-95-74(121)45-22-25-48(52(37-45)82(128)129)64-49-26-23-46(109(4)5)38-59(49)132-60-39-47(110(6)7)24-27-50(60)64/h22-27,30,36-39,41-44,53-58,65-68,81,112,116-117H,8-21,28-29,31-35,40,86H2,1-7H3,(H26-,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,113,114,115,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+3/t42-,43-,44?,53+,54-,55-,56-,57-,58+,65-,66-,67+,68-,81+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 11n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
Haspin


(Homo sapiens (Human))
BDBM224009
PNG
(ARC-3430)
Show SMILES C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1S/C85H121IN26O22/c1-41(87)72(120)105-54(19-15-33-98-84(91)92)76(124)106-53(18-11-13-30-95-62(116)38-57(83(131)132)103-61(115)21-9-8-12-31-97-80(128)68-66(117)67(118)81(134-68)112-39-51(86)64-69(89)100-40-101-71(64)112)75(123)107-55(20-16-34-99-85(93)94)77(125)108-56(28-29-60(88)114)78(126)109-65(43(3)113)79(127)102-42(2)73(121)104-52(70(90)119)17-10-14-32-96-74(122)44-22-25-47(50(35-44)82(129)130)63-48-26-23-45(110(4)5)36-58(48)133-59-37-46(111(6)7)24-27-49(59)63/h22-27,35-37,39-43,52-57,65-68,81,113,117-118H,8-21,28-34,38,87H2,1-7H3,(H26-,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,114,115,116,119,120,121,122,123,124,125,126,127,128,129,130,131,132)/p+3/t41-,42-,43?,52+,53-,54-,55-,56-,57+,65-,66-,67+,68-,81+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.120n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (human))
BDBM224009
PNG
(ARC-3430)
Show SMILES C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1S/C85H121IN26O22/c1-41(87)72(120)105-54(19-15-33-98-84(91)92)76(124)106-53(18-11-13-30-95-62(116)38-57(83(131)132)103-61(115)21-9-8-12-31-97-80(128)68-66(117)67(118)81(134-68)112-39-51(86)64-69(89)100-40-101-71(64)112)75(123)107-55(20-16-34-99-85(93)94)77(125)108-56(28-29-60(88)114)78(126)109-65(43(3)113)79(127)102-42(2)73(121)104-52(70(90)119)17-10-14-32-96-74(122)44-22-25-47(50(35-44)82(129)130)63-48-26-23-45(110(4)5)36-58(48)133-59-37-46(111(6)7)24-27-49(59)63/h22-27,35-37,39-43,52-57,65-68,81,113,117-118H,8-21,28-34,38,87H2,1-7H3,(H26-,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,114,115,116,119,120,121,122,123,124,125,126,127,128,129,130,131,132)/p+3/t41-,42-,43?,52+,53-,54-,55-,56-,57+,65-,66-,67+,68-,81+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 4.10n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
Haspin


(Homo sapiens (Human))
BDBM224011
PNG
(ARC-3380)
Show SMILES CCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(C)O)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1S/C105H160N28O24/c1-9-10-11-12-13-14-15-16-17-18-20-36-80(136)114-47-26-23-32-71(94(145)124-70(89(109)141)31-22-28-50-116-93(144)62-38-41-65(69(54-62)102(152)153)83-66-42-39-63(131(5)6)55-77(66)156-78-56-64(132(7)8)40-43-67(78)83)126-92(143)60(3)122-99(150)84(61(4)134)130-98(149)75(44-45-79(107)135)129-97(148)74(35-30-52-119-105(112)113)128-95(146)72(127-96(147)73(125-91(142)59(2)106)34-29-51-118-104(110)111)33-24-27-48-115-82(138)57-76(103(154)155)123-81(137)37-21-19-25-49-117-100(151)87-85(139)86(140)101(157-87)133-53-46-68-88(108)120-58-121-90(68)133/h38-43,46,53-56,58-61,70-76,84-87,101,134,139-140H,9-37,44-45,47-52,57,106H2,1-8H3,(H28-,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,135,136,137,138,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155)/p+3/t59-,60-,61?,70+,71+,72-,73-,74-,75-,76+,84-,85-,86+,87-,101+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 14.9n/an/an/a7.5n/a



University of Tartu



Assay Description
Association kinetics (Kon): All measurements were performed in HEPES (50 mM, pH 7.5) containing NaCl (150 mM), Tween-20 (0.005%) and DTT (5 mM) accor...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
Haspin


(Homo sapiens (Human))
BDBM224009
PNG
(ARC-3430)
Show SMILES C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1S/C85H121IN26O22/c1-41(87)72(120)105-54(19-15-33-98-84(91)92)76(124)106-53(18-11-13-30-95-62(116)38-57(83(131)132)103-61(115)21-9-8-12-31-97-80(128)68-66(117)67(118)81(134-68)112-39-51(86)64-69(89)100-40-101-71(64)112)75(123)107-55(20-16-34-99-85(93)94)77(125)108-56(28-29-60(88)114)78(126)109-65(43(3)113)79(127)102-42(2)73(121)104-52(70(90)119)17-10-14-32-96-74(122)44-22-25-47(50(35-44)82(129)130)63-48-26-23-45(110(4)5)36-58(48)133-59-37-46(111(6)7)24-27-49(59)63/h22-27,35-37,39-43,52-57,65-68,81,113,117-118H,8-21,28-34,38,87H2,1-7H3,(H26-,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,114,115,116,119,120,121,122,123,124,125,126,127,128,129,130,131,132)/p+3/t41-,42-,43?,52+,53-,54-,55-,56-,57+,65-,66-,67+,68-,81+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.100n/an/an/a7.5n/a



University of Tartu



Assay Description
Association kinetics (Kon): All measurements were performed in HEPES (50 mM, pH 7.5) containing NaCl (150 mM), Tween-20 (0.005%) and DTT (5 mM) accor...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
Haspin


(Homo sapiens (Human))
BDBM224008
PNG
(ARC-3429)
Show SMILES CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCC[NH3+])C(N)=O
Show InChI InChI=1S/C60H101IN24O18/c1-28(63)49(93)80-34(15-11-23-73-59(67)68)52(96)81-33(14-7-10-21-71-40(89)25-37(58(101)102)78-39(88)17-5-4-9-22-72-56(100)45-43(90)44(91)57(103-45)85-26-31(61)41-46(65)75-27-76-48(41)85)51(95)82-35(16-12-24-74-60(69)70)53(97)83-36(18-19-38(64)87)54(98)84-42(30(3)86)55(99)77-29(2)50(94)79-32(47(66)92)13-6-8-20-62/h26-30,32-37,42-45,57,86,90-91H,4-25,62-63H2,1-3H3,(H2,64,87)(H2,66,92)(H,71,89)(H,72,100)(H,77,99)(H,78,88)(H,79,94)(H,80,93)(H,81,96)(H,82,95)(H,83,97)(H,84,98)(H,101,102)(H2,65,75,76)(H4,67,68,73)(H4,69,70,74)/p+3/t28-,29-,30?,32+,33-,34-,35-,36-,37+,42-,43-,44+,45-,57+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.140n/an/an/a7.5n/a



University of Tartu



Assay Description
All measurements were performed in HEPES (50 mm, pH 7.5) containing NaCl (150 mm), Tween-20 (0.005%) and DTT (5 mm) according to a previously publish...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
Haspin


(Homo sapiens (Human))
BDBM224010
PNG
(ARC-3384)
Show SMILES CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C([O-])=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O
Show InChI InChI=1S/C85H122N26O22/c1-42(86)72(119)104-55(19-15-34-97-84(90)91)76(123)105-54(18-11-13-31-94-63(115)40-58(83(130)131)102-62(114)21-9-8-12-32-96-80(127)68-66(116)67(117)81(133-68)111-36-30-51-69(88)99-41-100-71(51)111)75(122)106-56(20-16-35-98-85(92)93)77(124)107-57(28-29-61(87)113)78(125)108-65(44(3)112)79(126)101-43(2)73(120)103-53(70(89)118)17-10-14-33-95-74(121)45-22-25-48(52(37-45)82(128)129)64-49-26-23-46(109(4)5)38-59(49)132-60-39-47(110(6)7)24-27-50(60)64/h22-27,30,36-39,41-44,53-58,65-68,81,112,116-117H,8-21,28-29,31-35,40,86H2,1-7H3,(H26-,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,113,114,115,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+3/t42-,43-,44?,53+,54-,55-,56-,57-,58+,65-,66-,67+,68-,81+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.84n/an/an/a7.5n/a



University of Tartu



Assay Description
Association kinetics (Kon): All measurements were performed in HEPES (50 mM, pH 7.5) containing NaCl (150 mM), Tween-20 (0.005%) and DTT (5 mM) accor...


Chembiochem 18: 790-798 (2017)


Article DOI: 10.1002/cbic.201600697
BindingDB Entry DOI: 10.7270/Q28914QN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%