Ligand

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Ligand Name:   3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER
HET ID:   RPR PubChem:   5497056
DrugBank:   DB04424 ChEMBL:   CHEMBL48046
Canonical SMILES:   NCc1cccc(c1)c1ccc(cc1)C(=O)N[C@@H]([C@H](C(=O)OC)Cc1cccc(c1)C(=N)N)C
Standard InChI:   InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
Molecular Formula:   C27H30N4O3 Mol. Weight:   458.5521 Heavy Atoms:   34
Charge:   0 Is Chiral:   True logP:   5.1378
HBD:   4 HBA:   7 TPSA:   131.29
#Bonds:   38 #Rotatable Bonds:   11 Shape Complexity:   0.22222222
Stereocomplexity:   0.074074075
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 1EZQ Ki : 0.9 nM PDBBind SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 1EZQ Ki : 0.9 nM BindingDB SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 1EZQ Ki : 0.9 nM Binding MOAD SHOW