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PubMed code 1527782

Compile data set for download or QSAR
Found 8 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
Prothrombin


(Homo sapiens (Human))
BDBM50004744
PNG
(CHEMBL2370453 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C115H162N28O40/c1-6-59(4)96(113(181)143-45-17-24-83(143)111(179)132-70(35-41-92(157)158)100(168)129-69(34-40-91(155)156)101(169)135-75(48-63-27-29-65(146)30-28-63)105(173)134-73(46-58(2)3)103(171)133-72(114(182)183)32-38-86(117)149)141-102(170)71(36-42-93(159)160)130-99(167)68(33-39-90(153)154)131-104(172)74(47-61-18-9-7-10-19-61)136-108(176)79(53-95(163)164)127-89(152)55-123-97(165)78(52-94(161)162)139-107(175)77(51-87(118)150)138-106(174)76(50-64-54-121-57-124-64)137-109(177)81(56-144)140-98(166)67(31-37-85(116)148)126-88(151)26-14-13-25-84(147)66(22-15-43-122-115(119)120)128-110(178)82-23-16-44-142(82)112(180)80(125-60(5)145)49-62-20-11-8-12-21-62/h7-12,18-21,27-30,54,57-59,66-83,96,144,146H,6,13-17,22-26,31-53,55-56H2,1-5H3,(H2,116,148)(H2,117,149)(H2,118,150)(H,121,124)(H,123,165)(H,125,145)(H,126,151)(H,127,152)(H,128,178)(H,129,168)(H,130,167)(H,131,172)(H,132,179)(H,133,171)(H,134,173)(H,135,169)(H,136,176)(H,137,177)(H,138,174)(H,139,175)(H,140,166)(H,141,170)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,182,183)(H4,119,120,122)/t59-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,96-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

PubMed
0.140n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50004739
PNG
(CHEMBL2370455 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C113H158N28O40/c1-6-57(4)94(111(179)141-43-15-22-81(141)109(177)130-68(31-39-90(155)156)98(166)127-67(30-38-89(153)154)99(167)133-73(46-61-23-25-63(144)26-24-61)103(171)132-71(44-56(2)3)101(169)131-70(112(180)181)28-35-84(115)147)139-100(168)69(32-40-91(157)158)128-97(165)66(29-37-88(151)152)129-102(170)72(45-59-16-9-7-10-17-59)134-106(174)77(51-93(161)162)125-87(150)53-121-95(163)76(50-92(159)160)137-105(173)75(49-85(116)148)136-104(172)74(48-62-52-119-55-122-62)135-107(175)79(54-142)138-96(164)65(27-34-83(114)146)124-86(149)36-33-82(145)64(20-13-41-120-113(117)118)126-108(176)80-21-14-42-140(80)110(178)78(123-58(5)143)47-60-18-11-8-12-19-60/h7-12,16-19,23-26,52,55-57,64-81,94,142,144H,6,13-15,20-22,27-51,53-54H2,1-5H3,(H2,114,146)(H2,115,147)(H2,116,148)(H,119,122)(H,121,163)(H,123,143)(H,124,149)(H,125,150)(H,126,176)(H,127,166)(H,128,165)(H,129,170)(H,130,177)(H,131,169)(H,132,171)(H,133,167)(H,134,174)(H,135,175)(H,136,172)(H,137,173)(H,138,164)(H,139,168)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,180,181)(H4,117,118,120)/t57-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,94-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PubMed
0.370n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50004745
PNG
(CHEMBL2370450 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C114H160N28O40/c1-6-58(4)95(112(180)142-44-16-23-82(142)110(178)131-69(34-40-91(156)157)99(167)128-68(33-39-90(154)155)100(168)134-74(47-62-26-28-64(145)29-27-62)104(172)133-72(45-57(2)3)102(170)132-71(113(181)182)31-37-85(116)148)140-101(169)70(35-41-92(158)159)129-98(166)67(32-38-89(152)153)130-103(171)73(46-60-17-9-7-10-18-60)135-107(175)78(52-94(162)163)126-88(151)54-122-96(164)77(51-93(160)161)138-106(174)76(50-86(117)149)137-105(173)75(49-63-53-120-56-123-63)136-108(176)80(55-143)139-97(165)66(30-36-84(115)147)125-87(150)25-13-24-83(146)65(21-14-42-121-114(118)119)127-109(177)81-22-15-43-141(81)111(179)79(124-59(5)144)48-61-19-11-8-12-20-61/h7-12,17-20,26-29,53,56-58,65-82,95,143,145H,6,13-16,21-25,30-52,54-55H2,1-5H3,(H2,115,147)(H2,116,148)(H2,117,149)(H,120,123)(H,122,164)(H,124,144)(H,125,150)(H,126,151)(H,127,177)(H,128,167)(H,129,166)(H,130,171)(H,131,178)(H,132,170)(H,133,172)(H,134,168)(H,135,175)(H,136,176)(H,137,173)(H,138,174)(H,139,165)(H,140,169)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,181,182)(H4,118,119,121)/t58-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,95-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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PubMed
0.560n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50004743
PNG
(Ac-(D)Phe-Pro-Arg.Pro.Gln.Ser-H~s.Asn-AspGly-Asp-P...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C92H132N24O28/c1-7-49(4)75(90(142)115-35-17-25-65(115)84(136)109-62(91(143)144)37-48(2)3)111-85(137)66-26-15-33-113(66)86(138)55(29-31-72(122)123)104-78(130)56(38-51-19-10-8-11-20-51)105-81(133)60(43-74(126)127)102-71(121)45-99-76(128)59(42-73(124)125)108-80(132)58(41-70(94)120)107-79(131)57(40-53-44-97-47-100-53)106-82(134)63(46-117)110-77(129)54(28-30-69(93)119)103-83(135)64-24-16-34-114(64)89(141)67(23-14-32-98-92(95)96)112(6)88(140)68-27-18-36-116(68)87(139)61(101-50(5)118)39-52-21-12-9-13-22-52/h8-13,19-22,44,47-49,54-68,75,117H,7,14-18,23-43,45-46H2,1-6H3,(H2,93,119)(H2,94,120)(H,97,100)(H,99,128)(H,101,118)(H,102,121)(H,103,135)(H,104,130)(H,105,133)(H,106,134)(H,107,131)(H,108,132)(H,109,136)(H,110,129)(H,111,137)(H,122,123)(H,124,125)(H,126,127)(H,143,144)(H4,95,96,98)/t49-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,75-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PubMed
2.80n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50004742
PNG
(CHEMBL385670 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)C\C=C\CNC(=O)C\C=C\CNC(=O)C\C=C\CNC(=O)CCCCC(=O)C(CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C82H118N16O20/c1-6-52(4)72(80(116)98-46-24-31-63(98)76(112)94-61(81(117)118)47-51(2)3)95-77(113)64-32-23-44-96(64)78(114)57(38-39-70(105)106)92-73(109)58(48-54-25-9-7-10-26-54)93-74(110)59(50-71(107)108)90-69(104)37-17-20-42-87-68(103)36-16-19-41-86-67(102)35-15-18-40-85-66(101)34-14-13-33-65(100)56(29-21-43-88-82(83)84)91-75(111)62-30-22-45-97(62)79(115)60(89-53(5)99)49-55-27-11-8-12-28-55/h7-12,15-20,25-28,51-52,56-64,72H,6,13-14,21-24,29-50H2,1-5H3,(H,85,101)(H,86,102)(H,87,103)(H,89,99)(H,90,104)(H,91,111)(H,92,109)(H,93,110)(H,94,112)(H,95,113)(H,105,106)(H,107,108)(H,117,118)(H4,83,84,88)/b18-15+,19-16+,20-17+/t52-,56?,57-,58-,59-,60-,61-,62-,63-,64-,72-/m0/s1
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UniProtKB/SwissProt

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UniChem

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PubMed
3.20n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50004741
PNG
(CHEMBL427978 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)C\C=C\CNC(=O)C\C=C\CNC(=O)CCCCC(=O)C(CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C77H111N15O19/c1-6-48(4)67(75(109)92-42-22-29-59(92)71(105)88-57(76(110)111)43-47(2)3)89-72(106)60-30-21-40-90(60)73(107)53(35-36-65(98)99)86-68(102)54(44-50-23-9-7-10-24-50)87-69(103)55(46-66(100)101)84-64(97)34-16-18-38-81-63(96)33-15-17-37-80-62(95)32-14-13-31-61(94)52(27-19-39-82-77(78)79)85-70(104)58-28-20-41-91(58)74(108)56(83-49(5)93)45-51-25-11-8-12-26-51/h7-12,15-18,23-26,47-48,52-60,67H,6,13-14,19-22,27-46H2,1-5H3,(H,80,95)(H,81,96)(H,83,93)(H,84,97)(H,85,104)(H,86,102)(H,87,103)(H,88,105)(H,89,106)(H,98,99)(H,100,101)(H,110,111)(H4,78,79,82)/b17-15+,18-16+/t48-,52?,53-,54-,55-,56-,57-,58-,59-,60-,67-/m0/s1
PDB

UniProtKB/SwissProt

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UniChem

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PubMed
3.5n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50004738
PNG
(CHEMBL2370451 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C112H156N28O40/c1-6-56(4)93(110(178)140-41-15-22-80(140)108(176)129-67(31-37-89(154)155)97(165)126-66(30-36-88(152)153)98(166)132-72(44-60-23-25-62(143)26-24-60)102(170)131-70(42-55(2)3)100(168)130-69(111(179)180)28-34-83(114)146)138-99(167)68(32-38-90(156)157)127-96(164)65(29-35-87(150)151)128-101(169)71(43-58-16-9-7-10-17-58)133-105(173)76(49-92(160)161)124-86(149)52-120-94(162)75(48-91(158)159)136-104(172)74(47-84(115)147)135-103(171)73(46-61-51-118-54-121-61)134-106(174)78(53-141)137-95(163)64(27-33-82(113)145)123-85(148)50-81(144)63(20-13-39-119-112(116)117)125-107(175)79-21-14-40-139(79)109(177)77(122-57(5)142)45-59-18-11-8-12-19-59/h7-12,16-19,23-26,51,54-56,63-80,93,141,143H,6,13-15,20-22,27-50,52-53H2,1-5H3,(H2,113,145)(H2,114,146)(H2,115,147)(H,118,121)(H,120,162)(H,122,142)(H,123,148)(H,124,149)(H,125,175)(H,126,165)(H,127,164)(H,128,169)(H,129,176)(H,130,168)(H,131,170)(H,132,166)(H,133,173)(H,134,174)(H,135,171)(H,136,172)(H,137,163)(H,138,167)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,179,180)(H4,116,117,119)/t56-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,93-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
3.80n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50004740
PNG
(CHEMBL2370449 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)C\C=C\CNC(=O)CCCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C72H104N14O18/c1-6-44(4)62(70(102)86-38-20-27-55(86)66(98)82-53(71(103)104)39-43(2)3)83-67(99)56-28-19-36-84(56)68(100)49(32-33-60(91)92)80-63(95)50(40-46-21-9-7-10-22-46)81-64(96)51(42-61(93)94)78-59(90)31-15-16-34-75-58(89)30-14-13-29-57(88)48(25-17-35-76-72(73)74)79-65(97)54-26-18-37-85(54)69(101)52(77-45(5)87)41-47-23-11-8-12-24-47/h7-12,15-16,21-24,43-44,48-56,62H,6,13-14,17-20,25-42H2,1-5H3,(H,75,89)(H,77,87)(H,78,90)(H,79,97)(H,80,95)(H,81,96)(H,82,98)(H,83,99)(H,91,92)(H,93,94)(H,103,104)(H4,73,74,76)/b16-15+/t44-,48-,49-,50-,51-,52-,53-,54-,55-,56-,62-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PubMed
300n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%