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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50009017   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079482
PNG
(Arginyl Ketomethylene analogue | CHEMBL410589)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CSCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)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](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C92H140N22O30S/c1-4-49(2)78(90(142)114-38-14-21-65(114)86(138)106-58(29-33-75(125)126)81(133)105-57(28-32-74(123)124)80(132)102-50(3)79(131)109-61(40-52-17-9-6-10-18-52)83(135)108-60(91(143)144)27-31-68(94)117)111-87(139)66-22-13-37-113(66)89(141)59(30-34-76(127)128)107-82(134)62(41-53-23-25-54(115)26-24-53)110-84(136)63(42-77(129)130)103-72(121)46-100-70(119)44-98-69(118)43-99-71(120)45-101-73(122)48-145-47-67(116)56(19-11-35-97-92(95)96)104-85(137)64-20-12-36-112(64)88(140)55(93)39-51-15-7-5-8-16-51/h23-26,49-52,55-66,78,115H,4-22,27-48,93H2,1-3H3,(H2,94,117)(H,98,118)(H,99,120)(H,100,119)(H,101,122)(H,102,132)(H,103,121)(H,104,137)(H,105,133)(H,106,138)(H,107,134)(H,108,135)(H,109,131)(H,110,136)(H,111,139)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,143,144)(H4,95,96,97)/t49-,50+,55-,56+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66+,78+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000350n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079489
PNG
(Arginyl Ketomethylene analogue | CHEMBL428116)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN[C@@H]1CCCN1CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)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](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C100H153N25O33/c1-4-53(2)85(98(156)125-41-14-22-70(125)94(152)116-62(30-34-81(136)137)89(147)115-61(29-33-80(134)135)88(146)111-54(3)86(144)119-65(43-56-18-9-6-10-19-56)91(149)118-64(99(157)158)32-36-83(140)141)121-95(153)71-23-13-40-124(71)97(155)63(31-35-82(138)139)117-90(148)66(44-57-25-27-58(126)28-26-57)120-92(150)68(46-84(142)143)113-79(133)51-110-87(145)67(45-73(102)128)112-78(132)50-109-77(131)49-108-76(130)48-107-75(129)47-106-74-24-15-38-122(74)52-72(127)60(20-11-37-105-100(103)104)114-93(151)69-21-12-39-123(69)96(154)59(101)42-55-16-7-5-8-17-55/h25-28,53-56,59-71,74,85,106,126H,4-24,29-52,101H2,1-3H3,(H2,102,128)(H,107,129)(H,108,130)(H,109,131)(H,110,145)(H,111,146)(H,112,132)(H,113,133)(H,114,151)(H,115,147)(H,116,152)(H,117,148)(H,118,149)(H,119,144)(H,120,150)(H,121,153)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,157,158)(H4,103,104,105)/t53-,54+,59-,60+,61+,62+,63+,64-,65+,66+,67+,68+,69+,70+,71+,74+,85+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
KEGG
PC cid
PC sid
UniChem
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PubMed
0.000570n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079476
PNG
(Arginyl Ketomethylene analogue | CHEMBL437873)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)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](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C99H151N25O34/c1-5-52(2)84(97(156)124-39-15-22-69(124)93(152)115-61(29-33-80(136)137)88(147)114-60(28-32-79(134)135)87(146)110-53(3)85(144)118-64(41-55-18-10-7-11-19-55)90(149)117-63(98(157)158)31-35-82(140)141)120-94(153)70-23-14-38-123(70)96(155)62(30-34-81(138)139)116-89(148)65(42-56-24-26-57(125)27-25-56)119-91(150)67(44-83(142)143)112-77(132)49-109-86(145)66(43-72(101)127)111-76(131)48-107-74(129)46-105-73(128)45-106-75(130)47-108-78(133)51-121(4)50-71(126)59(20-12-36-104-99(102)103)113-92(151)68-21-13-37-122(68)95(154)58(100)40-54-16-8-6-9-17-54/h24-27,52-55,58-70,84,125H,5-23,28-51,100H2,1-4H3,(H2,101,127)(H,105,128)(H,106,130)(H,107,129)(H,108,133)(H,109,145)(H,110,146)(H,111,131)(H,112,132)(H,113,151)(H,114,147)(H,115,152)(H,116,148)(H,117,149)(H,118,144)(H,119,150)(H,120,153)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,157,158)(H4,102,103,104)/t52-,53+,58-,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70+,84+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.000870n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079479
PNG
(Arginyl Ketomethylene analogue | CHEMBL407043)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)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](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C98H144N22O32/c1-4-52(2)83(96(150)120-40-14-21-71(120)92(146)111-63(32-35-79(130)131)85(139)110-62(31-34-78(128)129)86(140)113-67(44-57-25-29-59(122)30-26-57)88(142)114-65(42-55-17-9-6-10-18-55)89(143)116-69(97(151)152)46-82(136)137)117-93(147)72-22-13-39-119(72)95(149)64(33-36-80(132)133)112-87(141)66(43-56-23-27-58(121)28-24-56)115-90(144)68(45-81(134)135)108-77(127)51-106-75(125)49-104-74(124)48-105-76(126)50-107-84(138)53(3)103-47-73(123)61(19-11-37-102-98(100)101)109-91(145)70-20-12-38-118(70)94(148)60(99)41-54-15-7-5-8-16-54/h23-30,52-55,60-72,83,103,121-122H,4-22,31-51,99H2,1-3H3,(H,104,124)(H,105,126)(H,106,125)(H,107,138)(H,108,127)(H,109,145)(H,110,139)(H,111,146)(H,112,141)(H,113,140)(H,114,142)(H,115,144)(H,116,143)(H,117,147)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,151,152)(H4,100,101,102)/t52-,53+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,83+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.00150n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079485
PNG
(Arginyl Ketomethylene analogue | CHEMBL414489)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(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](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C99H144N22O33/c1-4-53(2)85(97(152)121-40-14-21-72(121)93(148)111-64(32-35-81(133)134)86(141)110-63(31-34-80(131)132)87(142)113-68(44-58-25-29-60(124)30-26-58)89(144)114-66(42-56-17-9-6-10-18-56)90(145)116-70(98(153)154)46-84(139)140)117-94(149)73-22-13-39-120(73)96(151)65(33-36-82(135)136)112-88(143)67(43-57-23-27-59(123)28-24-57)115-91(146)69(45-83(137)138)108-78(129)50-106-76(127)48-104-75(126)47-105-77(128)49-107-79(130)52-118(54(3)122)51-74(125)62(19-11-37-103-99(101)102)109-92(147)71-20-12-38-119(71)95(150)61(100)41-55-15-7-5-8-16-55/h23-30,53,55-56,61-73,85,123-124H,4-22,31-52,100H2,1-3H3,(H,104,126)(H,105,128)(H,106,127)(H,107,130)(H,108,129)(H,109,147)(H,110,141)(H,111,148)(H,112,143)(H,113,142)(H,114,144)(H,115,146)(H,116,145)(H,117,149)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,153,154)(H4,101,102,103)/t53-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,85+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.00170n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079478
PNG
(Arginyl Ketomethylene analogue | CHEMBL414760)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)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](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C98H144N22O32/c1-4-53(2)84(96(150)120-40-14-21-71(120)92(146)110-63(32-35-80(131)132)85(139)109-62(31-34-79(129)130)86(140)112-67(44-57-25-29-59(122)30-26-57)88(142)113-65(42-55-17-9-6-10-18-55)89(143)115-69(97(151)152)46-83(137)138)116-93(147)72-22-13-39-119(72)95(149)64(33-36-81(133)134)111-87(141)66(43-56-23-27-58(121)28-24-56)114-90(144)68(45-82(135)136)107-77(127)50-105-75(125)48-103-74(124)47-104-76(126)49-106-78(128)52-117(3)51-73(123)61(19-11-37-102-98(100)101)108-91(145)70-20-12-38-118(70)94(148)60(99)41-54-15-7-5-8-16-54/h23-30,53-55,60-72,84,121-122H,4-22,31-52,99H2,1-3H3,(H,103,124)(H,104,126)(H,105,125)(H,106,128)(H,107,127)(H,108,145)(H,109,139)(H,110,146)(H,111,141)(H,112,140)(H,113,142)(H,114,144)(H,115,143)(H,116,147)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,151,152)(H4,100,101,102)/t53-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,84+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.00200n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079491
PNG
(Arginyl Ketomethylene analogue | CHEMBL412457)
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)CNC(=O)CNC(=O)CNC(=O)CSCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)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/C95H134N22O32S/c1-5-51(4)81(93(147)117-38-14-21-68(117)91(145)110-60(29-34-78(130)131)83(137)107-59(28-33-77(128)129)84(138)113-65(42-54-22-24-55(118)25-23-54)88(142)112-63(39-50(2)3)86(140)111-62(94(148)149)26-31-70(97)120)115-85(139)61(30-35-79(132)133)108-82(136)58(27-32-76(126)127)109-87(141)64(41-53-17-10-7-11-18-53)114-89(143)66(43-80(134)135)105-74(124)47-103-72(122)45-101-71(121)44-102-73(123)46-104-75(125)49-150-48-69(119)57(19-12-36-100-95(98)99)106-90(144)67-20-13-37-116(67)92(146)56(96)40-52-15-8-6-9-16-52/h6-11,15-18,22-25,50-51,56-68,81,118H,5,12-14,19-21,26-49,96H2,1-4H3,(H2,97,120)(H,101,121)(H,102,123)(H,103,122)(H,104,125)(H,105,124)(H,106,144)(H,107,137)(H,108,136)(H,109,141)(H,110,145)(H,111,140)(H,112,142)(H,113,138)(H,114,143)(H,115,139)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,148,149)(H4,98,99,100)/t51-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,81+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.00940n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079480
PNG
(Arginyl Ketomethylene analogue | CHEMBL415375)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)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](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C98H138N22O32/c1-4-53(2)84(96(150)120-40-14-21-71(120)92(146)110-63(32-35-80(131)132)85(139)109-62(31-34-79(129)130)86(140)112-67(44-57-25-29-59(122)30-26-57)88(142)113-65(42-55-17-9-6-10-18-55)89(143)115-69(97(151)152)46-83(137)138)116-93(147)72-22-13-39-119(72)95(149)64(33-36-81(133)134)111-87(141)66(43-56-23-27-58(121)28-24-56)114-90(144)68(45-82(135)136)107-77(127)50-105-75(125)48-103-74(124)47-104-76(126)49-106-78(128)52-117(3)51-73(123)61(19-11-37-102-98(100)101)108-91(145)70-20-12-38-118(70)94(148)60(99)41-54-15-7-5-8-16-54/h5,7-8,15-16,23-30,53,55,60-72,84,121-122H,4,6,9-14,17-22,31-52,99H2,1-3H3,(H,103,124)(H,104,126)(H,105,125)(H,106,128)(H,107,127)(H,108,145)(H,109,139)(H,110,146)(H,111,141)(H,112,140)(H,113,142)(H,114,144)(H,115,143)(H,116,147)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,151,152)(H4,100,101,102)/t53-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,84+/m1/s1
PDB

UniProtKB/SwissProt

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0.0350n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079488
PNG
(Arginyl Ketomethylene analogue | CHEMBL414974)
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)CNC(=O)CNC(=O)CNC(=O)CNCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)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/C95H135N23O32/c1-5-51(4)81(93(148)118-38-14-21-68(118)91(146)111-60(29-34-78(131)132)83(138)108-59(28-33-77(129)130)84(139)114-65(42-54-22-24-55(119)25-23-54)88(143)113-63(39-50(2)3)86(141)112-62(94(149)150)26-31-70(97)121)116-85(140)61(30-35-79(133)134)109-82(137)58(27-32-76(127)128)110-87(142)64(41-53-17-10-7-11-18-53)115-89(144)66(43-80(135)136)106-75(126)49-105-74(125)48-104-73(124)47-103-72(123)46-102-71(122)45-100-44-69(120)57(19-12-36-101-95(98)99)107-90(145)67-20-13-37-117(67)92(147)56(96)40-52-15-8-6-9-16-52/h6-11,15-18,22-25,50-51,56-68,81,100,119H,5,12-14,19-21,26-49,96H2,1-4H3,(H2,97,121)(H,102,122)(H,103,123)(H,104,124)(H,105,125)(H,106,126)(H,107,145)(H,108,138)(H,109,137)(H,110,142)(H,111,146)(H,112,141)(H,113,143)(H,114,139)(H,115,144)(H,116,140)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,149,150)(H4,98,99,101)/t51-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,81+/m1/s1
PDB

UniProtKB/SwissProt

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0.0830n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079490
PNG
(Arginyl Ketomethylene analogue | CHEMBL437999)
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)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)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/C96H137N23O32/c1-6-52(4)82(94(149)119-39-15-22-69(119)92(147)111-61(30-35-79(132)133)84(139)108-60(29-34-78(130)131)85(140)114-66(43-55-23-25-56(120)26-24-55)89(144)113-64(40-51(2)3)87(142)112-63(95(150)151)27-32-71(98)122)116-86(141)62(31-36-80(134)135)109-83(138)59(28-33-77(128)129)110-88(143)65(42-54-18-11-8-12-19-54)115-90(145)67(44-81(136)137)106-75(126)48-104-73(124)46-102-72(123)45-103-74(125)47-105-76(127)50-117(5)49-70(121)58(20-13-37-101-96(99)100)107-91(146)68-21-14-38-118(68)93(148)57(97)41-53-16-9-7-10-17-53/h7-12,16-19,23-26,51-52,57-69,82,120H,6,13-15,20-22,27-50,97H2,1-5H3,(H2,98,122)(H,102,123)(H,103,125)(H,104,124)(H,105,127)(H,106,126)(H,107,146)(H,108,139)(H,109,138)(H,110,143)(H,111,147)(H,112,142)(H,113,144)(H,114,140)(H,115,145)(H,116,141)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,150,151)(H4,99,100,101)/t52-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,82+/m1/s1
PDB

UniProtKB/SwissProt

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0.0830n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079487
PNG
(Arginyl Ketomethylene analogue | CHEMBL415358)
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)CNC(=O)CNC(=O)CNC(=O)CSCC(=O)[C@H](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](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/C97H136N22O33S/c1-6-52(4)83(95(150)119-39-15-22-70(119)93(148)112-61(30-35-80(133)134)85(140)109-60(29-34-79(131)132)86(141)115-66(42-56-23-25-57(121)26-24-56)90(145)114-64(40-51(2)3)88(143)113-63(96(151)152)27-32-72(98)123)117-87(142)62(31-36-81(135)136)110-84(139)59(28-33-78(129)130)111-89(144)65(41-54-16-9-7-10-17-54)116-91(146)67(44-82(137)138)107-76(127)48-104-74(125)46-102-73(124)45-103-75(126)47-105-77(128)50-153-49-71(122)58(20-13-37-101-97(99)100)108-92(147)69-21-14-38-118(69)94(149)68(106-53(5)120)43-55-18-11-8-12-19-55/h7-12,16-19,23-26,51-52,58-70,83,121H,6,13-15,20-22,27-50H2,1-5H3,(H2,98,123)(H,102,124)(H,103,126)(H,104,125)(H,105,128)(H,106,120)(H,107,127)(H,108,147)(H,109,140)(H,110,139)(H,111,144)(H,112,148)(H,113,143)(H,114,145)(H,115,141)(H,116,146)(H,117,142)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,151,152)(H4,99,100,101)/t52-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69+,70+,83+/m1/s1
PDB

UniProtKB/SwissProt

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1.06n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079486
PNG
(Arginyl Ketomethylene analogue | CHEMBL415237)
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)CCCCCNC(=O)CNCC(=O)NCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)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/C97H140N22O31/c1-5-54(4)83(95(148)119-43-17-24-71(119)93(146)112-63(33-38-80(131)132)85(138)109-62(32-37-79(129)130)86(139)115-68(47-57-26-28-58(120)29-27-57)90(143)114-66(44-53(2)3)88(141)113-65(96(149)150)30-35-73(99)122)117-87(140)64(34-39-81(133)134)110-84(137)61(31-36-78(127)128)111-89(142)67(46-56-20-11-7-12-21-56)116-91(144)69(48-82(135)136)107-77(126)52-106-74(123)25-13-8-14-40-103-75(124)50-102-51-76(125)105-49-72(121)60(22-15-41-104-97(100)101)108-92(145)70-23-16-42-118(70)94(147)59(98)45-55-18-9-6-10-19-55/h6-7,9-12,18-21,26-29,53-54,59-71,83,102,120H,5,8,13-17,22-25,30-52,98H2,1-4H3,(H2,99,122)(H,103,124)(H,105,125)(H,106,123)(H,107,126)(H,108,145)(H,109,138)(H,110,137)(H,111,142)(H,112,146)(H,113,141)(H,114,143)(H,115,139)(H,116,144)(H,117,140)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,149,150)(H4,100,101,104)/t54-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,83+/m1/s1
PDB

UniProtKB/SwissProt

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7.30n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079481
PNG
(Arginyl Ketomethylene analogue | CHEMBL267326)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)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](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C63H91N11O24/c1-5-32(2)52(72-60(94)46-14-9-27-73(46)61(95)40(21-25-49(81)82)68-56(90)43(30-36-15-17-37(76)18-16-36)71-58(92)44(31-51(85)86)65-34(4)75)62(96)74-28-10-13-45(74)59(93)67-39(20-24-48(79)80)55(89)66-38(19-23-47(77)78)54(88)64-33(3)53(87)70-42(29-35-11-7-6-8-12-35)57(91)69-41(63(97)98)22-26-50(83)84/h15-18,32-33,35,38-46,52,76H,5-14,19-31H2,1-4H3,(H,64,88)(H,65,75)(H,66,89)(H,67,93)(H,68,90)(H,69,91)(H,70,87)(H,71,92)(H,72,94)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,97,98)/t32-,33+,38+,39+,40+,41-,42+,43+,44+,45+,46+,52+/m1/s1
PDB

UniProtKB/SwissProt

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135n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079484
PNG
(Arginyl Ketomethylene analogue | CHEMBL410552)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)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](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C69H100N14O27/c1-5-34(2)57(81-66(106)49-14-9-27-82(49)67(107)42(21-25-54(92)93)77-62(102)45(30-38-15-17-39(85)18-16-38)80-64(104)47(32-56(96)97)74-51(87)33-71-59(99)46(31-50(70)86)73-36(4)84)68(108)83-28-10-13-48(83)65(105)76-41(20-24-53(90)91)61(101)75-40(19-23-52(88)89)60(100)72-35(3)58(98)79-44(29-37-11-7-6-8-12-37)63(103)78-43(69(109)110)22-26-55(94)95/h15-18,34-35,37,40-49,57,85H,5-14,19-33H2,1-4H3,(H2,70,86)(H,71,99)(H,72,100)(H,73,84)(H,74,87)(H,75,101)(H,76,105)(H,77,102)(H,78,103)(H,79,98)(H,80,104)(H,81,106)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,109,110)/t34-,35+,40+,41+,42+,43-,44+,45+,46+,47+,48+,49+,57+/m1/s1
PDB

UniProtKB/SwissProt

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159n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079477
PNG
(Arginyl Ketomethylene analogue | CHEMBL408556)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)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](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C68H93N11O25/c1-4-35(2)57(77-65(100)51-13-8-28-78(51)66(101)44(24-27-54(87)88)72-60(95)46(31-38-14-18-40(81)19-15-38)75-63(98)48(33-55(89)90)69-36(3)80)67(102)79-29-9-12-50(79)64(99)71-43(23-26-53(85)86)58(93)70-42(22-25-52(83)84)59(94)73-47(32-39-16-20-41(82)21-17-39)61(96)74-45(30-37-10-6-5-7-11-37)62(97)76-49(68(103)104)34-56(91)92/h14-21,35,37,42-51,57,81-82H,4-13,22-34H2,1-3H3,(H,69,80)(H,70,93)(H,71,99)(H,72,95)(H,73,94)(H,74,96)(H,75,98)(H,76,97)(H,77,100)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,103,104)/t35-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,57+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
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280n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079483
PNG
(Arginyl Ketomethylene analogue | CHEMBL409563)
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(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/C66H92N12O25/c1-6-34(4)55(77-59(95)42(22-27-53(88)89)70-56(92)39(19-24-50(82)83)71-61(97)45(30-36-11-8-7-9-12-36)76-63(99)47(32-54(90)91)68-35(5)79)65(101)78-28-10-13-48(78)64(100)72-41(21-26-52(86)87)57(93)69-40(20-25-51(84)85)58(94)75-46(31-37-14-16-38(80)17-15-37)62(98)74-44(29-33(2)3)60(96)73-43(66(102)103)18-23-49(67)81/h7-9,11-12,14-17,33-34,39-48,55,80H,6,10,13,18-32H2,1-5H3,(H2,67,81)(H,68,79)(H,69,93)(H,70,92)(H,71,97)(H,72,100)(H,73,96)(H,74,98)(H,75,94)(H,76,99)(H,77,95)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)/t34-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,55+/m1/s1
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PubMed
1.46E+3n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair