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BDBM50177185 6-[6-(3-carbamimidoyl-phenoxy)-4-diisopropylamino-3,5-difluoro-pyridin-2-yloxy]-N-isobutyl-isophthalamic acid trifluoro-acetic acid::CHEMBL205123

SMILES: CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(c3)C(N)=N)c(F)c(N(C(C)C)C(C)C)c2F)c(c1)C(O)=O

InChI Key: InChIKey=JLWMMYZWEHHTFF-UHFFFAOYSA-N

Data: 2 IC50

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 2 hits for monomerid = 50177185   
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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50177185
PNG
(6-[6-(3-carbamimidoyl-phenoxy)-4-diisopropylamino-...)
Show SMILES CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(c3)C(N)=N)c(F)c(N(C(C)C)C(C)C)c2F)c(c1)C(O)=O
Show InChI InChI=1S/C30H35F2N5O5/c1-15(2)14-35-27(38)19-10-11-22(21(13-19)30(39)40)42-29-24(32)25(37(16(3)4)17(5)6)23(31)28(36-29)41-20-9-7-8-18(12-20)26(33)34/h7-13,15-17H,14H2,1-6H3,(H3,33,34)(H,35,38)(H,39,40)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FVIIa/TF complex


Bioorg Med Chem Lett 16: 1060-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.076
BindingDB Entry DOI: 10.7270/Q2Q81DWW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50177185
PNG
(6-[6-(3-carbamimidoyl-phenoxy)-4-diisopropylamino-...)
Show SMILES CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(c3)C(N)=N)c(F)c(N(C(C)C)C(C)C)c2F)c(c1)C(O)=O
Show InChI InChI=1S/C30H35F2N5O5/c1-15(2)14-35-27(38)19-10-11-22(21(13-19)30(39)40)42-29-24(32)25(37(16(3)4)17(5)6)23(31)28(36-29)41-20-9-7-8-18(12-20)26(33)34/h7-13,15-17H,14H2,1-6H3,(H3,33,34)(H,35,38)(H,39,40)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FIIa


Bioorg Med Chem Lett 16: 1060-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.076
BindingDB Entry DOI: 10.7270/Q2Q81DWW
More data for this
Ligand-Target Pair