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BDBM14334 2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate::CRA-10991

SMILES: NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(OC2CCCC2)c1[O-]

InChI Key: InChIKey=QXAURVOBXQBPAP-UHFFFAOYSA-N

Data: 5 KI

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 14334   
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))
BDBM14334
PNG
(2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(OC2CCCC2)c1[O-]
Show InChI InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

DrugBank
PDB
PubMed
21n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14334
PNG
(2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(OC2CCCC2)c1[O-]
Show InChI InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
PDB
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Similars

PubMed
160n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM14334
PNG
(2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(OC2CCCC2)c1[O-]
Show InChI InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
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PC cid
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PubMed
2.30E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM14334
PNG
(2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(OC2CCCC2)c1[O-]
Show InChI InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
PDB
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PubMed
6.00E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM14334
PNG
(2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(OC2CCCC2)c1[O-]
Show InChI InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

PubMed
2.40E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Citation and Details
More data for this
Ligand-Target Pair