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BDBM50097770 3-Carbamimidoyl-N-{(R)-2-[4-(4-fluoro-phenyl)-piperazin-1-yl]-2-oxo-1-phenyl-ethyl}-benzamide::CHEMBL351846

SMILES: NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccc(F)cc1)c1ccccc1

InChI Key: InChIKey=FKTADJWVUKTMSY-HSZRJFAPSA-N

Data: 3 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50097770   
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))
BDBM50097770
PNG
(3-Carbamimidoyl-N-{(R)-2-[4-(4-fluoro-phenyl)-pipe...)
Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C26H26FN5O2/c27-21-9-11-22(12-10-21)31-13-15-32(16-14-31)26(34)23(18-5-2-1-3-6-18)30-25(33)20-8-4-7-19(17-20)24(28)29/h1-12,17,23H,13-16H2,(H3,28,29)(H,30,33)/t23-/m1/s1
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PC cid
PC sid
UniChem
PubMed
15n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor Xa


Bioorg Med Chem Lett 11: 733-6 (2001)


BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50097770
PNG
(3-Carbamimidoyl-N-{(R)-2-[4-(4-fluoro-phenyl)-pipe...)
Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C26H26FN5O2/c27-21-9-11-22(12-10-21)31-13-15-32(16-14-31)26(34)23(18-5-2-1-3-6-18)30-25(33)20-8-4-7-19(17-20)24(28)29/h1-12,17,23H,13-16H2,(H3,28,29)(H,30,33)/t23-/m1/s1
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PC sid
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PubMed
1.26E+3n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human trypsin


Bioorg Med Chem Lett 11: 733-6 (2001)


BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50097770
PNG
(3-Carbamimidoyl-N-{(R)-2-[4-(4-fluoro-phenyl)-pipe...)
Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N1CCN(CC1)c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C26H26FN5O2/c27-21-9-11-22(12-10-21)31-13-15-32(16-14-31)26(34)23(18-5-2-1-3-6-18)30-25(33)20-8-4-7-19(17-20)24(28)29/h1-12,17,23H,13-16H2,(H3,28,29)(H,30,33)/t23-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
3.80E+3n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Affinity for human thrombin


Bioorg Med Chem Lett 11: 733-6 (2001)


BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair