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BDBM50096084 1-(3-Carbamimidoyl-phenyl)-1H-pyrrole-2-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide; TFA::CHEMBL152274

SMILES: NC(=N)c1cccc(c1)-n1cccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O

InChI Key: InChIKey=JBXPBUBPPSOBQS-UHFFFAOYSA-N

Data: 6 KI

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 6 hits for monomerid = 50096084   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50096084
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-pyrrole-2-carboxylic...)
Show SMILES NC(=N)c1cccc(c1)-n1cccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H21N5O3S/c25-23(26)17-5-3-6-19(15-17)29-14-4-8-21(29)24(30)28-18-12-10-16(11-13-18)20-7-1-2-9-22(20)33(27,31)32/h1-15H,(H3,25,26)(H,28,30)(H2,27,31,32)
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0.800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096084
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-pyrrole-2-carboxylic...)
Show SMILES NC(=N)c1cccc(c1)-n1cccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H21N5O3S/c25-23(26)17-5-3-6-19(15-17)29-14-4-8-21(29)24(30)28-18-12-10-16(11-13-18)20-7-1-2-9-22(20)33(27,31)32/h1-15H,(H3,25,26)(H,28,30)(H2,27,31,32)
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0.800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human Serine protease FXa


Bioorg Med Chem Lett 11: 641-5 (2001)


BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50096084
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-pyrrole-2-carboxylic...)
Show SMILES NC(=N)c1cccc(c1)-n1cccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H21N5O3S/c25-23(26)17-5-3-6-19(15-17)29-14-4-8-21(29)24(30)28-18-12-10-16(11-13-18)20-7-1-2-9-22(20)33(27,31)32/h1-15H,(H3,25,26)(H,28,30)(H2,27,31,32)
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56n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)


BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50096084
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-pyrrole-2-carboxylic...)
Show SMILES NC(=N)c1cccc(c1)-n1cccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H21N5O3S/c25-23(26)17-5-3-6-19(15-17)29-14-4-8-21(29)24(30)28-18-12-10-16(11-13-18)20-7-1-2-9-22(20)33(27,31)32/h1-15H,(H3,25,26)(H,28,30)(H2,27,31,32)
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56n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50096084
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-pyrrole-2-carboxylic...)
Show SMILES NC(=N)c1cccc(c1)-n1cccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H21N5O3S/c25-23(26)17-5-3-6-19(15-17)29-14-4-8-21(29)24(30)28-18-12-10-16(11-13-18)20-7-1-2-9-22(20)33(27,31)32/h1-15H,(H3,25,26)(H,28,30)(H2,27,31,32)
PDB

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900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human thrombin.


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50096084
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-pyrrole-2-carboxylic...)
Show SMILES NC(=N)c1cccc(c1)-n1cccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H21N5O3S/c25-23(26)17-5-3-6-19(15-17)29-14-4-8-21(29)24(30)28-18-12-10-16(11-13-18)20-7-1-2-9-22(20)33(27,31)32/h1-15H,(H3,25,26)(H,28,30)(H2,27,31,32)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 11: 641-5 (2001)


BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair