Ligand

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Ligand Name:   [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
HET ID:   IMA PubChem:   446978
DrugBank:   DB02269 ChEMBL:   CHEMBL1190476
Canonical SMILES:   O=C(c1cc2c(n1Cc1cccc(c1)C(=N)N)ccc(c2)OCc1ccccc1)NCc1ccc(cc1)[N+](C)(C)C
Standard InChI:   InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
Molecular Formula:   C34H36N5O2+ Mol. Weight:   546.68195 Heavy Atoms:   41
Charge:   1 Is Chiral:   False logP:   6.8703
HBD:   3 HBA:   6 TPSA:   93.13
#Bonds:   45 #Rotatable Bonds:   11 Shape Complexity:   0.1764706
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 1LPG Ki : 82.0 nM PDBBind SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 1LPG Ki : 82.0 nM BindingDB SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 1LPG Ki : 82.0 nM Binding MOAD SHOW