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Compile Data Set for Download or QSAR

Found 16388 hits with Last Name = 'ko' and Initial = 'y'   
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))		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
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 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
Prothrombin


(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
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 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
Prothrombin


(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
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 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
Prothrombin


(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
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 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
Prothrombin


(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

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 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
Prothrombin


(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
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 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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50483336
PNG
(CHEMBL1651153 | GRL-0476)
Show SMILES [H][C@@]12CCO[C@]1([H])OCC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)23-11-9-22(36-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)39-27-14-16-38-28-24(27)13-15-37-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
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 0.00270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM13925
PNG
((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1
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 0.00350n/an/an/an/an/an/an/an/a



Kumamoto University Graduate School of Medical and Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease dimerization in MT2 cells

J Biol Chem 282: 28709-20 (2007)


Article DOI: 10.1074/jbc.M703938200
BindingDB Entry DOI: 10.7270/Q2JS9T6J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM13925
PNG
((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1
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 0.00450 -64.8n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 49: 5252-61 (2006)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q23R0R41
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM13925
PNG
((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1
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 0.00450 -64.8n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 49: 5252-61 (2006)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q23R0R41
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50483338
PNG
(CHEMBL1651155)
Show SMILES [H][C@@]12CCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])CCO2 |r|
Show InChI InChI=1S/C30H42N2O7S/c1-21(2)19-32(40(35,36)24-14-12-23(37-3)13-15-24)20-27(33)26(18-22-8-5-4-6-9-22)31-30(34)39-29-11-7-10-28-25(29)16-17-38-28/h4-6,8-9,12-15,21,25-29,33H,7,10-11,16-20H2,1-3H3,(H,31,34)/t25-,26+,27-,28-,29+/m1/s1
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 0.00500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481584
PNG
(CHEMBL589988 | GRL-0355)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C |r|
Show InChI InChI=1S/C31H39N3O7S/c1-19-9-7-8-12-21(19)16-32-27(36)26-31(2,3)42-18-34(26)28(37)25(35)23(15-20-10-5-4-6-11-20)33-30(38)41-24-17-40-29-22(24)13-14-39-29/h4-12,22-26,29,35H,13-18H2,1-3H3,(H,32,36)(H,33,38)/t22-,23-,24-,25-,26+,29+/m0/s1
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 0.00520n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem Lett 20: 1241-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.123
BindingDB Entry DOI: 10.7270/Q2CJ8HB8
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50343599
PNG
(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1 |t:6|
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
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 0.00650n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells

J Med Chem 54: 4207-18 (2011)


Article DOI: 10.1021/jm200385u
BindingDB Entry DOI: 10.7270/Q2HT2PN3
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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 0.00680n/an/an/an/an/an/an/an/a



Kumamoto University Graduate School of Medical and Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease dimerization in MT2 cells

J Biol Chem 282: 28709-20 (2007)


Article DOI: 10.1074/jbc.M703938200
BindingDB Entry DOI: 10.7270/Q2JS9T6J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50343599
PNG
(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1 |t:6|
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
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 0.00820n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells

J Med Chem 54: 4207-18 (2011)


Article DOI: 10.1021/jm200385u
BindingDB Entry DOI: 10.7270/Q2HT2PN3
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Rattus norvegicus (Rat))		BDBM86812
PNG
(CAS_45263784 | NSC_45263784 | rac-2-(6-fluoro-5-(4...)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:11:16:19.20:22|
Show InChI InChI=1S/C17H16FN3O2/c18-17-15(10-1-4-13(5-2-10)21(22)23)7-11(9-19-17)14-8-12-3-6-16(14)20-12/h1-2,4-5,7,9,12,14,16,20H,3,6,8H2
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 0.00900n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by PDSP Ki Database




Bioorg Med Chem 16: 746-54 (2008)


Article DOI: 10.1016/j.bmc.2007.10.027
BindingDB Entry DOI: 10.7270/Q2H130KC
More data for this
Ligand-Target Pair
Prothrombin


(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
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 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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM9236
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
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 0.0100n/an/an/an/an/an/an/an/a



Kumamoto University Graduate School of Medical and Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease dimerization in MT2 cells

J Biol Chem 282: 28709-20 (2007)


Article DOI: 10.1074/jbc.M703938200
BindingDB Entry DOI: 10.7270/Q2JS9T6J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50483334
PNG
(CHEMBL1651160)
Show SMILES [H][C@@]12CCO[C@]1([H])OCC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H39N3O7S/c1-19(2)17-31(39(34,35)22-10-8-21(29)9-11-22)18-25(32)24(16-20-6-4-3-5-7-20)30-28(33)38-26-13-15-37-27-23(26)12-14-36-27/h3-11,19,23-27,32H,12-18,29H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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 0.0100n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35968
PNG
(cyclic compound, 14c | cyclic compound, 14c-Z)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3-/t25-,26-,27+,29-,31+/m0/s1
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 0.0120 -62.3n/an/a 4.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35968
PNG
(cyclic compound, 14c | cyclic compound, 14c-Z)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3-/t25-,26-,27+,29-,31+/m0/s1
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 0.0120 -62.3n/an/a 4.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0140 -62.0n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 49: 5252-61 (2006)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q23R0R41
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0140 -62.0n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 49: 5252-61 (2006)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q23R0R41
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9236
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
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 0.0140 -62.0n/an/a 1.20n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9236
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
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 0.0140 -62.0n/an/a 1.20n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50118470
PNG
(CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...)
Show SMILES CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12
Show InChI InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
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 0.0140n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human MT1 expressed in CHO cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01836
BindingDB Entry DOI: 10.7270/Q25H7M2B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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 0.0140n/an/an/an/an/an/an/an/a



Kumamoto University Graduate School of Medical and Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease dimerization in MT2 cells

J Biol Chem 282: 28709-20 (2007)


Article DOI: 10.1074/jbc.M703938200
BindingDB Entry DOI: 10.7270/Q2JS9T6J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem Lett 20: 1241-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.123
BindingDB Entry DOI: 10.7270/Q2CJ8HB8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160 -61.6n/an/a 1.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



Kumamoto University Graduate School of Medical and Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease dimerization in MT2 cells

J Biol Chem 282: 28709-20 (2007)


Article DOI: 10.1074/jbc.M703938200
BindingDB Entry DOI: 10.7270/Q2JS9T6J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160 -61.6n/an/a 1.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35984
PNG
(cyclic compound, 15d)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C31H42N2O9S/c1-38-23-12-13-29-27(19-23)39-16-9-4-2-3-8-15-33(43(29,36)37)20-26(34)25(18-22-10-6-5-7-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h5-7,10-13,19,24-26,28,30,34H,2-4,8-9,14-18,20-21H2,1H3,(H,32,35)/t24-,25-,26+,28-,30+/m0/s1
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 0.0170n/an/an/a 14n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35984
PNG
(cyclic compound, 15d)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C31H42N2O9S/c1-38-23-12-13-29-27(19-23)39-16-9-4-2-3-8-15-33(43(29,36)37)20-26(34)25(18-22-10-6-5-7-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h5-7,10-13,19,24-26,28,30,34H,2-4,8-9,14-18,20-21H2,1H3,(H,32,35)/t24-,25-,26+,28-,30+/m0/s1
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 0.0170n/an/an/a 14n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Rattus norvegicus (Rat))		BDBM50100717
PNG
(2-(pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | 2-P...)
Show SMILES C1CC2NC1CC2c1cccnc1 |THB:7:6:3:1.0|
Show InChI InChI=1S/C11H14N2/c1-2-8(7-12-5-1)10-6-9-3-4-11(10)13-9/h1-2,5,7,9-11,13H,3-4,6H2
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 0.0200n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by PDSP Ki Database




Bioorg Med Chem 16: 746-54 (2008)


Article DOI: 10.1016/j.bmc.2007.10.027
BindingDB Entry DOI: 10.7270/Q2H130KC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50162061
PNG
(2-(5-Ethynyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]hep...)
Show SMILES C#Cc1cncc(c1)C1CC2CCC1N2 |THB:6:8:14:12.11|
Show InChI InChI=1S/C13H14N2/c1-2-9-5-10(8-14-7-9)12-6-11-3-4-13(12)15-11/h1,5,7-8,11-13,15H,3-4,6H2
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 0.0200n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex

J Med Chem 48: 1221-8 (2005)


Article DOI: 10.1021/jm040160b
BindingDB Entry DOI: 10.7270/Q26W9BV6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM25367
PNG
((5R)-1,3-dioxepan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-...)
Show SMILES [H][C@]1(CCOCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H38N2O8S/c1-20(2)16-29(38(32,33)24-11-9-22(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)37-23-13-14-35-19-36-18-23/h4-12,20,23,25-26,30H,13-19H2,1-3H3,(H,28,31)/t23-,25+,26-/m1/s1
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 0.0260 -60.4 4.90n/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 51: 6021-33 (2008)


Article DOI: 10.1021/jm8004543
BindingDB Entry DOI: 10.7270/Q2G15Z51
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM25367
PNG
((5R)-1,3-dioxepan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-...)
Show SMILES [H][C@]1(CCOCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H38N2O8S/c1-20(2)16-29(38(32,33)24-11-9-22(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)37-23-13-14-35-19-36-18-23/h4-12,20,23,25-26,30H,13-19H2,1-3H3,(H,28,31)/t23-,25+,26-/m1/s1
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 0.0260 -60.4 4.90n/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 51: 6021-33 (2008)


Article DOI: 10.1021/jm8004543
BindingDB Entry DOI: 10.7270/Q2G15Z51
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Rattus norvegicus (Rat))		BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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 0.0260n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by PDSP Ki Database




Bioorg Med Chem 16: 746-54 (2008)


Article DOI: 10.1016/j.bmc.2007.10.027
BindingDB Entry DOI: 10.7270/Q2H130KC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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 0.0260n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex

J Med Chem 48: 1221-8 (2005)


Article DOI: 10.1021/jm040160b
BindingDB Entry DOI: 10.7270/Q26W9BV6
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50347590
PNG
(CHEMBL1802028)
Show SMILES CCC(=O)NCCc1c(nn2ccc3OCCc3c12)C1CC1
Show InChI InChI=1S/C17H21N3O2/c1-2-15(21)18-8-5-13-16(11-3-4-11)19-20-9-6-14-12(17(13)20)7-10-22-14/h6,9,11H,2-5,7-8,10H2,1H3,(H,18,21)
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 0.0260n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells

J Med Chem 54: 4207-18 (2011)


Article DOI: 10.1021/jm200385u
BindingDB Entry DOI: 10.7270/Q2HT2PN3
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50575683
PNG
(CHEMBL4868554)
Show SMILES CCC(=O)NCCC1CCc2ccc3nc(C)sc3c12
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 0.0270n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01836
BindingDB Entry DOI: 10.7270/Q25H7M2B
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478337
PNG
(CHEMBL403306 | GRL-0036A)
Show SMILES [H][C@@]12CCO[C@]1([H])C[C@@H](C2)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C29H40N2O7S2/c1-20(2)16-31(40(35,36)25-10-8-21(18-32)9-11-25)17-27(33)26(19-39-24-6-4-3-5-7-24)30-29(34)38-23-14-22-12-13-37-28(22)15-23/h3-11,20,22-23,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t22-,23+,26-,27+,28+/m0/s1
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 0.0290n/an/an/an/an/an/an/an/a



Kumamoto University Graduate School of Medical and Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease dimerization in MT2 cells

J Biol Chem 282: 28709-20 (2007)


Article DOI: 10.1074/jbc.M703938200
BindingDB Entry DOI: 10.7270/Q2JS9T6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Rattus norvegicus (Rat))		BDBM86815
PNG
(CAS_45266019 | NSC_45266019 | rac-2-(6-fluoro-5-(4...)
Show SMILES Fc1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:17.18:20|
Show InChI InChI=1S/C17H16F2N2/c18-12-3-1-10(2-4-12)15-7-11(9-20-17(15)19)14-8-13-5-6-16(14)21-13/h1-4,7,9,13-14,16,21H,5-6,8H2
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 0.0290n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by PDSP Ki Database




Bioorg Med Chem 16: 746-54 (2008)


Article DOI: 10.1016/j.bmc.2007.10.027
BindingDB Entry DOI: 10.7270/Q2H130KC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50162062
PNG
(2-(5-Iodo-pyridin-3-yl)-7-methyl-7-aza-bicyclo[2.2...)
Show SMILES CN1C2CCC1C(C2)c1cncc(I)c1 |TLB:8:6:1:4.3|
Show InChI InChI=1S/C12H15IN2/c1-15-10-2-3-12(15)11(5-10)8-4-9(13)7-14-6-8/h4,6-7,10-12H,2-3,5H2,1H3
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 0.0300n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex

J Med Chem 48: 1221-8 (2005)


Article DOI: 10.1021/jm040160b
BindingDB Entry DOI: 10.7270/Q26W9BV6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,L591M]


(Human immunodeficiency virus type 1)		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0300n/an/an/an/an/an/an/an/a



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...

J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM103443
PNG
(US8552037, 90)
Show SMILES CC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c12 |r|
Show InChI InChI=1S/C15H18N2O2/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)/t12-/m0/s1
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 0.0310n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01836
BindingDB Entry DOI: 10.7270/Q25H7M2B
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))		BDBM50442965
PNG
(CHEMBL3086282)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C61H79N15O12/c1-35(2)27-46(55(83)68-44(19-12-26-67-60(65)66-3)54(82)69-45(52(64)80)30-36-13-6-4-7-14-36)74-61(88)76-75-59(87)48(31-37-15-8-5-9-16-37)71-58(86)50(34-77)73-57(85)49(33-51(63)79)72-56(84)47(32-39-20-23-40-17-10-11-18-41(40)28-39)70-53(81)43(62)29-38-21-24-42(78)25-22-38/h4-11,13-18,20-25,28,35,43-50,77-78H,12,19,26-27,29-34,62H2,1-3H3,(H2,63,79)(H2,64,80)(H,68,83)(H,69,82)(H,70,81)(H,71,86)(H,72,84)(H,73,85)(H,75,87)(H3,65,66,67)(H2,74,76,88)/t43-,44+,45+,46+,47+,48+,49+,50+/m1/s1
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 0.0320n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human KISS1R expressed in CHO cell membranes

J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Homo sapiens (Human))		BDBM50442966
PNG
(CHEMBL3087927)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C65H85N19O13/c1-36(2)25-48(58(91)75-46(19-12-24-72-64(69)70-3)57(90)76-47(55(68)88)27-37-13-6-4-7-14-37)82-65(97)84-83-63(96)49(28-38-15-8-5-9-16-38)78-62(95)53(34-85)81-61(94)52(31-54(67)87)80-59(92)50(29-40-32-73-45-18-11-10-17-43(40)45)79-60(93)51(30-41-33-71-35-74-41)77-56(89)44(66)26-39-20-22-42(86)23-21-39/h4-11,13-18,20-23,32-33,35-36,44,46-53,73,85-86H,12,19,24-31,34,66H2,1-3H3,(H2,67,87)(H2,68,88)(H,71,74)(H,75,91)(H,76,90)(H,77,89)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H,83,96)(H3,69,70,72)(H2,82,84,97)/t44-,46+,47+,48+,49+,50+,51-,52+,53+/m1/s1
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 0.0330n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human KISS1R expressed in CHO cell membranes

J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
Prothrombin


(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
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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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31822
PNG
(oxazolidinone, 31)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1COC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H35N3O10S/c1-37-20-7-9-21(10-8-20)42(35,36)31(14-19-16-40-27(33)29-19)15-24(32)23(13-18-5-3-2-4-6-18)30-28(34)41-25-17-39-26-22(25)11-12-38-26/h2-10,19,22-26,32H,11-17H2,1H3,(H,29,33)(H,30,34)/t19-,22-,23-,24+,25-,26+/m0/s1
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 0.0350 -59.7n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
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