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BDBM14330 2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bromo-4-methylbenzen-1-olate::CRA-9076

SMILES: Cc1cc(Br)c([O-])c(c1)-c1cc2cc(ccc2[nH]1)C(N)=[NH2+]

InChI Key: InChIKey=BVTBOJXEAPSOEB-UHFFFAOYSA-N

Data: 5 KI

PDB links: 2 PDB IDs match 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 = 14330   
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/antithrombin III


(Homo sapiens (human))
BDBM14330
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bro...)
Show SMILES Cc1cc(Br)c([O-])c(c1)-c1cc2cc(ccc2[nH]1)C(N)=[NH2+]
Show InChI InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
PDB
MMDB

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PC cid
PC sid
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Similars

PubMed
43n/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


(Bos taurus (bovine))
BDBM14330
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bro...)
Show SMILES Cc1cc(Br)c([O-])c(c1)-c1cc2cc(ccc2[nH]1)C(N)=[NH2+]
Show InChI InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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DrugBank
PC cid
PC sid
PDB
UniChem

Similars

DrugBank
PDB
PubMed
50 -9.85n/an/an/an/an/a7.0222



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))
BDBM14330
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bro...)
Show SMILES Cc1cc(Br)c([O-])c(c1)-c1cc2cc(ccc2[nH]1)C(N)=[NH2+]
Show InChI InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
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PubMed
64n/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))
BDBM14330
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bro...)
Show SMILES Cc1cc(Br)c([O-])c(c1)-c1cc2cc(ccc2[nH]1)C(N)=[NH2+]
Show InChI InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

PubMed
140n/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))
BDBM14330
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bro...)
Show SMILES Cc1cc(Br)c([O-])c(c1)-c1cc2cc(ccc2[nH]1)C(N)=[NH2+]
Show InChI InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
PDB
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PubMed
460n/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