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Compile Data Set for Download or QSAR

Found 353 hits with Last Name = 'ho' and Initial = 'jz'   
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))
BDBM50111741
PNG
(CHEMBL19666 | N-(5-Carbamimidoyl-thiophen-2-ylmeth...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(s1)C(N)=N
Show InChI InChI=1S/C21H23N5O4S2/c1-14-7-9-17(25-32(29,30)13-15-5-3-2-4-6-15)21(28)26(14)12-19(27)24-11-16-8-10-18(31-16)20(22)23/h2-10,25H,11-13H2,1H3,(H3,22,23)(H,24,27)
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0.100n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111728
PNG
(4-Fluoro-2-({1-[((R)-1-formyl-4-guanidino-butylcar...)
Show SMILES COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCNC(N)=N)C(O)=O)c1=O
Show InChI InChI=1S/C23H29FN6O8S/c1-13-5-8-17(29-39(36,37)12-14-10-15(24)6-7-16(14)22(35)38-2)20(32)30(13)11-19(31)28-18(21(33)34)4-3-9-27-23(25)26/h5-8,10,18,29H,3-4,9,11-12H2,1-2H3,(H,28,31)(H,33,34)(H4,25,26,27)/t18-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111729
PNG
(CHEMBL277695 | N-(5-Carbamimidoyl-thiophen-2-ylmet...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(s1)C(N)=N
Show InChI InChI=1S/C21H24N6O2S/c1-14-11-26-20(24-10-9-15-5-3-2-4-6-15)21(29)27(14)13-18(28)25-12-16-7-8-17(30-16)19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H3,22,23)(H,24,26)(H,25,28)
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0.120n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111730
PNG
(2-[3-(2-Fluoro-phenylmethanesulfonylamino)-6-methy...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2F)c(=O)n1CC(=O)N[C@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C21H27FN6O6S/c1-13-8-9-16(27-35(33,34)12-14-5-2-3-6-15(14)22)19(30)28(13)11-18(29)26-17(20(31)32)7-4-10-25-21(23)24/h2-3,5-6,8-9,17,27H,4,7,10-12H2,1H3,(H,26,29)(H,31,32)(H4,23,24,25)/t17-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111724
PNG
(CHEMBL19731 | N-(4-Carbamimidoyl-benzyl)-2-(6-meth...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H25N5O4S/c1-16-7-12-20(27-33(31,32)15-18-5-3-2-4-6-18)23(30)28(16)14-21(29)26-13-17-8-10-19(11-9-17)22(24)25/h2-12,27H,13-15H2,1H3,(H3,24,25)(H,26,29)
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0.370n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50110382
PNG
(P1 argininal derivative | [amino({[(4S)-4-carboxy-...)
Show SMILES NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C21H32N6O6S/c22-21(23)24-11-6-10-17(20(30)31)25-18(28)13-27-12-5-4-9-16(19(27)29)26-34(32,33)14-15-7-2-1-3-8-15/h1-3,7-8,16-17,26H,4-6,9-14H2,(H,25,28)(H,30,31)(H4,22,23,24)/p+1/t16-,17-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against human thrombin (FIIa) determined in vitro


Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111717
PNG
(2-[3-(2-Fluoro-phenylmethanesulfonylamino)-2-oxo-2...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2F)c1=O)C(O)=O
Show InChI InChI=1S/C20H25FN6O6S/c21-14-6-2-1-5-13(14)12-34(32,33)26-15-8-4-10-27(18(15)29)11-17(28)25-16(19(30)31)7-3-9-24-20(22)23/h1-2,4-6,8,10,16,26H,3,7,9,11-12H2,(H,25,28)(H,30,31)(H4,22,23,24)/t16-/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111726
PNG
(CHEMBL19359 | N-(4-Carbamimidoyl-benzyl)-2-(6-meth...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H26N6O2/c1-16-13-28-22(26-12-11-17-5-3-2-4-6-17)23(31)29(16)15-20(30)27-14-18-7-9-19(10-8-18)21(24)25/h2-10,13H,11-12,14-15H2,1H3,(H3,24,25)(H,26,28)(H,27,30)
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0.570n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50110393
PNG
(5-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)s1
Show InChI InChI=1S/C22H26N4O5S2/c23-21(24)20-7-4-16(32-20)12-15(27)13-26-9-2-1-3-18(22(26)28)25-33(29,30)17-5-6-19-14(11-17)8-10-31-19/h4-7,11,18,25H,1-3,8-10,12-13H2,(H3,23,24)/t18-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against human thrombin (FIIa) determined in vitro


Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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0.680n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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0.700n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50110394
PNG
(P1 argininal derivative | [amino({[(4S)-4-carboxy-...)
Show SMILES COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O)C1=O
Show InChI InChI=1S/C23H34N6O8S/c1-37-22(34)16-8-3-2-7-15(16)14-38(35,36)28-17-9-4-5-12-29(20(17)31)13-19(30)27-18(21(32)33)10-6-11-26-23(24)25/h2-3,7-8,17-18,28H,4-6,9-14H2,1H3,(H,27,30)(H,32,33)(H4,24,25,26)/p+1/t17-,18-/m0/s1
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0.950n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against human thrombin (FIIa) determined in vitro


Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50067797
PNG
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29)
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1n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111739
PNG
(CHEMBL19811 | N-((S)-2-Amino-1,4,5,6-tetrahydro-py...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=NC1 |c:30|
Show InChI InChI=1S/C20H26N6O4S/c1-14-7-8-17(25-31(29,30)13-15-5-3-2-4-6-15)19(28)26(14)12-18(27)22-9-16-10-23-20(21)24-11-16/h2-8,16,25H,9-13H2,1H3,(H,22,27)(H3,21,23,24)
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1n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50067797
PNG
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29)
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1n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111738
PNG
(CHEMBL274968 | N-((4R,5S)-2-Amino-4-methyl-1,4,5,6...)
Show SMILES C[C@H]1N=C(N)NC[C@H]1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O |t:2|
Show InChI InChI=1S/C21H28N6O4S/c1-14-8-9-18(26-32(30,31)13-16-6-4-3-5-7-16)20(29)27(14)12-19(28)23-10-17-11-24-21(22)25-15(17)2/h3-9,15,17,26H,10-13H2,1-2H3,(H,23,28)(H3,22,24,25)/t15-,17-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111714
PNG
(CHEMBL416912 | N-(4-Carbamimidoyl-2-methoxy-benzyl...)
Show SMILES COc1cccc(c1)S(=O)(=O)Nc1cccn(CC(=O)NCc2ccc(cc2OC)C(N)=N)c1=O
Show InChI InChI=1S/C23H25N5O6S/c1-33-17-5-3-6-18(12-17)35(31,32)27-19-7-4-10-28(23(19)30)14-21(29)26-13-16-9-8-15(22(24)25)11-20(16)34-2/h3-12,27H,13-14H2,1-2H3,(H3,24,25)(H,26,29)
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1.60n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111742
PNG
(CHEMBL417635 | N-((S)-2-Amino-1,4,5,6-tetrahydro-p...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=NC1 |c:28|
Show InChI InChI=1S/C20H27N7O2/c1-14-9-24-18(22-8-7-15-5-3-2-4-6-15)19(29)27(14)13-17(28)23-10-16-11-25-20(21)26-12-16/h2-6,9,16H,7-8,10-13H2,1H3,(H,22,24)(H,23,28)(H3,21,25,26)
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1.90n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50215314
PNG
(CHEMBL100049)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
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2.5n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50110387
PNG
(4-{2-[(S)-5-((S)-2,3-Dihydro-benzofuran-5-sulfonyl...)
Show SMILES NC(=N)N1CCC(CC(=O)[C@@H]2Cc3cccc4CC[C@H](NS(=O)(=O)c5ccc6OCCc6c5)C(=O)N2c34)CC1
Show InChI InChI=1S/C28H33N5O5S/c29-28(30)32-11-8-17(9-12-32)14-24(34)23-16-20-3-1-2-18-4-6-22(27(35)33(23)26(18)20)31-39(36,37)21-5-7-25-19(15-21)10-13-38-25/h1-3,5,7,15,17,22-23,31H,4,6,8-14,16H2,(H3,29,30)/t22-,23-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50215447
PNG
(CHEMBL101867)
Show SMILES Cc1cnc(NCCc2ccc3OCCc3c2)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1
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2.90n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50100973
PNG
(CHEMBL101605)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C8H7ClF3N3/c9-6-2-1-4(15-7(13)14)3-5(6)8(10,11)12/h1-3H,(H4,13,14,15)
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3.10n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111736
PNG
(CHEMBL19548 | N-((4R,5S)-2-Amino-4-methyl-1,4,5,6-...)
Show SMILES C[C@H]1N=C(N)NC[C@H]1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O |t:2|
Show InChI InChI=1S/C21H29N7O2/c1-14-10-25-19(23-9-8-16-6-4-3-5-7-16)20(30)28(14)13-18(29)24-11-17-12-26-21(22)27-15(17)2/h3-7,10,15,17H,8-9,11-13H2,1-2H3,(H,23,25)(H,24,29)(H3,22,26,27)/t15-,17-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50110389
PNG
(4-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)cc1
Show InChI InChI=1S/C24H28N4O5S/c25-23(26)17-6-4-16(5-7-17)13-19(29)15-28-11-2-1-3-21(24(28)30)27-34(31,32)20-8-9-22-18(14-20)10-12-33-22/h4-9,14,21,27H,1-3,10-13,15H2,(H3,25,26)/t21-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111720
PNG
(CHEMBL19619 | N-(4-Carbamimidoyl-3-fluoro-benzyl)-...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=N)c(F)c1
Show InChI InChI=1S/C23H24FN5O4S/c1-15-7-10-20(28-34(32,33)14-16-5-3-2-4-6-16)23(31)29(15)13-21(30)27-12-17-8-9-18(22(25)26)19(24)11-17/h2-11,28H,12-14H2,1H3,(H3,25,26)(H,27,30)
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3.60n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50215308
PNG
(CHEMBL99185)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccc3OCCc3c2)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1
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3.90n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50105480
PNG
(CHEMBL98194)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
Show InChI InChI=1S/C21H29NO/c23-17-7-8-18-16(12-17)13-20-19-6-1-2-9-21(18,19)10-11-22(20)14-15-4-3-5-15/h7-8,12,15,19-20,23H,1-6,9-11,13-14H2/t19-,20+,21?/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50111729
PNG
(CHEMBL277695 | N-(5-Carbamimidoyl-thiophen-2-ylmet...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(s1)C(N)=N
Show InChI InChI=1S/C21H24N6O2S/c1-14-11-26-20(24-10-9-15-5-3-2-4-6-15)21(29)27(14)13-18(28)25-12-16-7-8-17(30-16)19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H3,22,23)(H,24,26)(H,25,28)
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4.40n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against trypsin


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50215441
PNG
(CHEMBL101562)
Show SMILES COc1ccc(CCNc2ncc(C)n(CC(=O)NCc3ccc4[nH]cnc4c3)c2=O)cc1
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5n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111732
PNG
(CHEMBL19453 | N-(4-Carbamimidoyl-benzyl)-2-[3-(3-m...)
Show SMILES COc1cccc(c1)S(=O)(=O)Nc1cccn(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C22H23N5O5S/c1-32-17-4-2-5-18(12-17)33(30,31)26-19-6-3-11-27(22(19)29)14-20(28)25-13-15-7-9-16(10-8-15)21(23)24/h2-12,26H,13-14H2,1H3,(H3,23,24)(H,25,28)
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5.30n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111725
PNG
(CHEMBL19689 | N-(5-Amino-pyrazin-2-ylmethyl)-2-(3-...)
Show SMILES Cc1cnc(NCC2(CCC2)c2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
Show InChI InChI=1S/C23H26ClN7O2/c1-15-9-29-21(30-14-23(7-2-8-23)16-3-5-17(24)6-4-16)22(33)31(15)13-20(32)28-11-18-10-27-19(25)12-26-18/h3-6,9-10,12H,2,7-8,11,13-14H2,1H3,(H2,25,27)(H,28,32)(H,29,30)
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5.5n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50100974
PNG
(CHEMBL317739)
Show SMILES C[C@@H](CNc1ncc(C)n(CC(=O)NCc2ccc3[nH]ncc3c2)c1=O)c1ccccc1
Show InChI InChI=1S/C7H7Cl2N3/c8-4-1-5(9)3-6(2-4)12-7(10)11/h1-3H,(H4,10,11,12)
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5.70n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111731
PNG
(CHEMBL19740 | N-(5-Amino-pyrazin-2-ylmethyl)-2-{3-...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
Show InChI InChI=1S/C20H20F3N7O2/c1-12-6-28-18(29-11-20(22,23)13-2-4-14(21)5-3-13)19(32)30(12)10-17(31)27-8-15-7-26-16(24)9-25-15/h2-7,9H,8,10-11H2,1H3,(H2,24,26)(H,27,31)(H,28,29)
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5.90n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111716
PNG
(CHEMBL19798 | N-(4-Carbamimidoyl-thiazol-2-ylmethy...)
Show SMILES COc1cccc(c1)S(=O)(=O)Nc1cccn(CC(=O)NCc2nc(cs2)C(N)=N)c1=O
Show InChI InChI=1S/C19H20N6O5S2/c1-30-12-4-2-5-13(8-12)32(28,29)24-14-6-3-7-25(19(14)27)10-16(26)22-9-17-23-15(11-31-17)18(20)21/h2-8,11,24H,9-10H2,1H3,(H3,20,21)(H,22,26)
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5.90n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50110393
PNG
(5-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)s1
Show InChI InChI=1S/C22H26N4O5S2/c23-21(24)20-7-4-16(32-20)12-15(27)13-26-9-2-1-3-18(22(26)28)25-33(29,30)17-5-6-19-14(11-17)8-10-31-19/h4-7,11,18,25H,1-3,8-10,12-13H2,(H3,23,24)/t18-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343354
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC12CC(C1)C2 |(18.48,-15.32,;19.81,-14.55,;19.82,-13.01,;21.14,-12.24,;21.46,-10.74,;22.98,-10.57,;23.61,-11.97,;22.48,-13,;22.48,-14.55,;21.15,-15.33,;23.81,-15.32,;23.81,-16.86,;22.48,-17.63,;25.14,-17.63,;26.48,-16.86,;27.81,-17.62,;26.47,-15.31,;25.14,-14.55,;25.13,-13.01,;26.46,-12.23,;27.8,-13,;29.13,-12.22,;30.53,-12.84,;31.56,-11.69,;30.78,-10.36,;29.28,-10.68,;23.75,-9.23,;22.97,-7.9,;25.29,-9.23,;26.05,-7.89,;27.53,-7.49,;27.13,-6,;25.64,-6.41,;26.11,-6.64,)|
Show InChI InChI=1S/C23H23Cl2N7O2/c24-14-6-16(25)19(18(7-14)34-5-4-32-3-1-2-27-32)20-15-11-31(12-17(15)28-21(26)29-20)22(33)30-23-8-13(9-23)10-23/h1-3,6-7,13H,4-5,8-12H2,(H,30,33)(H2,26,28,29)
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6n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111718
PNG
(CHEMBL279199 | N-(4-Carbamimidoyl-2-fluoro-benzyl)...)
Show SMILES COc1cccc(c1)S(=O)(=O)Nc1cccn(CC(=O)NCc2ccc(cc2F)C(N)=N)c1=O
Show InChI InChI=1S/C22H22FN5O5S/c1-33-16-4-2-5-17(11-16)34(31,32)27-19-6-3-9-28(22(19)30)13-20(29)26-12-15-8-7-14(21(24)25)10-18(15)23/h2-11,27H,12-13H2,1H3,(H3,24,25)(H,26,29)
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6n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50110389
PNG
(4-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)cc1
Show InChI InChI=1S/C24H28N4O5S/c25-23(26)17-6-4-16(5-7-17)13-19(29)15-28-11-2-1-3-21(24(28)30)27-34(31,32)20-8-9-22-18(14-20)10-12-33-22/h4-9,14,21,27H,1-3,10-13,15H2,(H3,25,26)/t21-/m0/s1
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6.20n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against human thrombin (FIIa) determined in vitro


Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50215310
PNG
(CHEMBL97869)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1
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6.5n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343370
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NC1CCC1 |(-3.45,1.38,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-1.02,-3.09,;.32,-3.85,;1.38,-3.22,;.33,-5.39,;-.99,-6.17,;-.98,-7.41,;-2.34,-5.42,;-2.35,-3.88,;-3.69,-3.12,;-5.02,-3.91,;-6.36,-3.15,;-7.69,-3.94,;-9.03,-3.19,;-10.11,-2.58,;-10.09,-3.81,;-9.05,-1.95,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.51,2.5,;8.61,1.43,;7.54,.33,)|
Show InChI InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343372
PNG
(Amino-4-(2,4-dichloro-6-phenethyloxyphenyl)-5,7-di...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCc1ccccc1)C(=O)NC1CCC1 |(-9.98,-36.78,;-8.65,-36.01,;-8.65,-34.47,;-7.32,-33.7,;-7,-32.19,;-5.48,-32.03,;-4.84,-33.43,;-5.98,-34.46,;-5.98,-36.01,;-7.31,-36.79,;-4.65,-36.78,;-4.65,-38.32,;-5.98,-39.1,;-3.31,-39.09,;-1.98,-38.32,;-.64,-39.09,;-1.99,-36.77,;-3.32,-36.01,;-3.33,-34.47,;-2,-33.69,;-.66,-34.46,;.67,-33.68,;2,-34.45,;3.34,-33.68,;3.33,-32.13,;1.98,-31.37,;.66,-32.15,;-4.71,-30.69,;-5.49,-29.36,;-3.17,-30.68,;-2.4,-29.34,;-.92,-28.94,;-1.33,-27.45,;-2.82,-27.86,)|
Show InChI InChI=1S/C25H25Cl2N5O2/c26-16-11-19(27)22(21(12-16)34-10-9-15-5-2-1-3-6-15)23-18-13-32(14-20(18)30-24(28)31-23)25(33)29-17-7-4-8-17/h1-3,5-6,11-12,17H,4,7-10,13-14H2,(H,29,33)(H2,28,30,31)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343380
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CCC1 |(-9.61,-3.87,;-8.28,-3.11,;-8.28,-1.56,;-6.95,-.79,;-6.64,.71,;-5.11,.88,;-4.48,-.52,;-5.62,-1.55,;-5.61,-3.11,;-6.95,-3.88,;-4.28,-3.87,;-4.28,-5.41,;-5.62,-6.18,;-2.95,-6.18,;-1.61,-5.41,;-.28,-6.18,;-1.62,-3.86,;-2.96,-3.1,;-2.96,-1.56,;-1.63,-.78,;-.3,-1.55,;1.04,-.77,;2.44,-1.39,;3.47,-.24,;2.69,1.09,;1.19,.76,;-4.34,2.22,;-5.12,3.55,;-2.8,2.22,;-2.04,3.56,;-.56,3.96,;-.97,5.45,;-2.45,5.04,)|
Show InChI InChI=1S/C22H23Cl2N7O2/c23-13-9-16(24)19(18(10-13)33-8-7-31-6-2-5-26-31)20-15-11-30(12-17(15)28-21(25)29-20)22(32)27-14-3-1-4-14/h2,5-6,9-10,14H,1,3-4,7-8,11-12H2,(H,27,32)(H2,25,28,29)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343355
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NCC(F)(F)F |(-10.3,-27.03,;-8.97,-26.26,;-8.97,-24.72,;-7.64,-23.95,;-7.32,-22.45,;-5.8,-22.28,;-5.17,-23.68,;-6.3,-24.71,;-6.3,-26.26,;-7.64,-27.03,;-4.97,-27.03,;-4.97,-28.57,;-6.31,-29.34,;-3.64,-29.34,;-2.3,-28.57,;-.97,-29.33,;-2.31,-27.02,;-3.65,-26.26,;-3.65,-24.72,;-2.32,-23.94,;-.99,-24.71,;.34,-23.93,;1.75,-24.55,;2.78,-23.4,;2,-22.07,;.5,-22.39,;-5.03,-20.94,;-5.81,-19.61,;-3.49,-20.94,;-2.73,-19.6,;-1.19,-19.59,;-.43,-18.26,;-.41,-20.92,;.29,-19.19,)|
Show InChI InChI=1S/C20H18Cl2F3N7O2/c21-11-6-13(22)16(15(7-11)34-5-4-32-3-1-2-28-32)17-12-8-31(9-14(12)29-18(26)30-17)19(33)27-10-20(23,24)25/h1-3,6-7H,4-5,8-10H2,(H,27,33)(H2,26,29,30)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50110374
PNG
(4-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)c(F)c1
Show InChI InChI=1S/C24H27FN4O5S/c25-20-13-17(23(26)27)5-4-15(20)11-18(30)14-29-9-2-1-3-21(24(29)31)28-35(32,33)19-6-7-22-16(12-19)8-10-34-22/h4-7,12-13,21,28H,1-3,8-11,14H2,(H3,26,27)/t21-/m0/s1
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7.60n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50110391
PNG
(4-[3-((S)-3-Benzenesulfonylamino-2-oxo-azepan-1-yl...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C22H26N4O4S/c23-21(24)17-11-9-16(10-12-17)14-18(27)15-26-13-5-4-8-20(22(26)28)25-31(29,30)19-6-2-1-3-7-19/h1-3,6-7,9-12,20,25H,4-5,8,13-15H2,(H3,23,24)/t20-/m0/s1
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8.30n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343385
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CC(F)(F)C1 |(4.78,-16.81,;6.11,-16.04,;6.11,-14.5,;7.44,-13.73,;7.76,-12.23,;9.28,-12.06,;9.91,-13.46,;8.78,-14.49,;8.78,-16.04,;7.45,-16.82,;10.11,-16.81,;10.11,-18.35,;8.78,-19.12,;11.44,-19.12,;12.78,-18.35,;14.11,-19.11,;12.77,-16.8,;11.44,-16.04,;11.43,-14.5,;12.76,-13.72,;14.1,-14.49,;15.43,-13.71,;16.83,-14.33,;17.86,-13.18,;17.08,-11.85,;15.58,-12.17,;10.05,-10.72,;9.27,-9.39,;11.59,-10.72,;12.35,-9.38,;13.83,-8.98,;13.43,-7.49,;13.03,-6,;14.91,-7.09,;11.94,-7.9,)|
Show InChI InChI=1S/C22H21Cl2F2N7O2/c23-12-6-15(24)18(17(7-12)35-5-4-33-3-1-2-28-33)19-14-10-32(11-16(14)30-20(27)31-19)21(34)29-13-8-22(25,26)9-13/h1-3,6-7,13H,4-5,8-11H2,(H,29,34)(H2,27,30,31)
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343386
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NCC(F)F |(34.26,-15.88,;35.59,-15.11,;35.59,-13.56,;36.92,-12.79,;37.23,-11.29,;38.76,-11.12,;39.39,-12.52,;38.25,-13.55,;38.26,-15.11,;36.92,-15.88,;39.59,-15.87,;39.59,-17.41,;38.25,-18.19,;40.92,-18.18,;42.26,-17.41,;43.59,-18.18,;42.25,-15.86,;40.91,-15.1,;40.91,-13.56,;42.24,-12.79,;43.57,-13.55,;44.9,-12.77,;46.31,-13.39,;47.34,-12.24,;46.56,-10.91,;45.06,-11.24,;39.53,-9.78,;38.75,-8.45,;41.07,-9.78,;41.83,-8.44,;43.37,-8.43,;44.13,-7.1,;44.15,-9.77,)|
Show InChI InChI=1S/C20H19Cl2F2N7O2/c21-11-6-13(22)17(15(7-11)33-5-4-31-3-1-2-27-31)18-12-9-30(20(32)26-8-16(23)24)10-14(12)28-19(25)29-18/h1-3,6-7,16H,4-5,8-10H2,(H,26,32)(H2,25,28,29)
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50110386
PNG
(4-{3-[(S)-3-(2,5-Dimethoxy-benzenesulfonylamino)-2...)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N[C@H]1CCCCN(CC(=O)Cc2ccc(cc2)C(N)=N)C1=O
Show InChI InChI=1S/C24H30N4O6S/c1-33-19-10-11-21(34-2)22(14-19)35(31,32)27-20-5-3-4-12-28(24(20)30)15-18(29)13-16-6-8-17(9-7-16)23(25)26/h6-11,14,20,27H,3-5,12-13,15H2,1-2H3,(H3,25,26)/t20-/m0/s1
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9n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against human thrombin (FIIa) determined in vitro


Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50215311
PNG
(CHEMBL317140)
Show SMILES COc1ccc(cc1)C1(CNc2ncc(C)n(CC(=O)NCc3ccc4[nH]nc(N)c4c3)c2=O)CC1
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9n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50100975
PNG
(CHEMBL100838)
Show SMILES C[C@H](CNc1ncc(C)n(CC(=O)NCc2ccc3[nH]cnc3c2)c1=O)c1ccccc1
Show InChI InChI=1S/C8H8Cl3N5/c9-4-1-3(2-5(10)6(4)11)15-8(14)16-7(12)13/h1-2H,(H6,12,13,14,15,16)
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9.30n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2925-30 (2002)


BindingDB Entry DOI: 10.7270/Q27946WJ
More data for this
Ligand-Target Pair
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