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BDBM23891 3-amidinophenylalanine deriv., 35::CHEMBL107955::ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-{[2,4,6-tris(propan-2-yl)benzene]sulfonamido}propanoyl]piperazine-1-carboxylate

SMILES: CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI Key: InChIKey=ISJSHQTWOHGCMM-NDEPHWFRSA-N

Data: 16 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 23891   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Trypsin


(Bos taurus (bovine))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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37n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of trypsin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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320 -8.85n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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390n/an/an/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins ...


Bioorg Med Chem 20: 1557-68 (2012)


Article DOI: 10.1016/j.bmc.2011.12.040
BindingDB Entry DOI: 10.7270/Q2QR4XK1
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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390n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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390n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of plasmin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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410n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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410n/an/an/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins by spectrop...


Bioorg Med Chem 20: 1557-68 (2012)


Article DOI: 10.1016/j.bmc.2011.12.040
BindingDB Entry DOI: 10.7270/Q2QR4XK1
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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410n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of plasminogen activator urokinase(microPa)


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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490n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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490n/an/an/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins...


Bioorg Med Chem 20: 1557-68 (2012)


Article DOI: 10.1016/j.bmc.2011.12.040
BindingDB Entry DOI: 10.7270/Q2QR4XK1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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490n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of thrombin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Coagulation factor X


(Bos taurus)
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Coagulation factor X


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Factor Xa (fXa)


(Bos taurus)
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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4.90E+3n/an/an/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior sustrate addition measured for 10 mins by sp...


Bioorg Med Chem 20: 1557-68 (2012)


Article DOI: 10.1016/j.bmc.2011.12.040
BindingDB Entry DOI: 10.7270/Q2QR4XK1
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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6.30E+3n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of tryptase


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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7.20E+3n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of plasma kallikrein


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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n/an/a 410n/an/an/an/an/an/a



Astex Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 183-6 (2008)


Article DOI: 10.1021/jm701359z
BindingDB Entry DOI: 10.7270/Q2XG9QWK
More data for this
Ligand-Target Pair