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BDBM13891 2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium::3-amidinobenzylindole carboxamide 76

SMILES: C[N+](C)(C)c1ccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(c2)C(N)=N)cc1

InChI Key: InChIKey=MFLDBKOULWSBTE-UHFFFAOYSA-O

Data: 1 KI

PDB links: 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to 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 1 hit for monomerid = 13891   
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))
BDBM13891
PNG
(2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylph...)
Show SMILES C[N+](C)(C)c1ccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(c2)C(N)=N)cc1
Show InChI InChI=1S/C27H29N5O/c1-32(2,3)23-13-11-19(12-14-23)17-30-27(33)25-16-21-8-4-5-10-24(21)31(25)18-20-7-6-9-22(15-20)26(28)29/h4-16H,17-18H2,1-3H3,(H3-,28,29,30,33)/p+1
PDB
MMDB

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PC cid
PC sid
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90n/an/an/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH



Assay Description
The inhibitory effect of test compound for human fXa was determined by using the chromogenic substrates S-2765. The hydrolysis rates of chromogenic s...


J Med Chem 45: 2749-69 (2002)


BindingDB Entry DOI: 10.7270/Q27H1GTW
More data for this
Ligand-Target Pair