Ligand

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Ligand Name:   5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE
HET ID:   D91 PubChem:   49866889
DrugBank:   DB04673 ChEMBL:   CHEMBL1232087
Canonical SMILES:   CC(C)CC1CN(CCN1C(=O)C2=NC=C(C=N2)C3=CC=NC=C3)S(=O)(=O)C4=CC5=C(N4)C=CC(=C5)Cl
Standard InChI:   InChI=1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3
Molecular Formula:   C26H27ClN6O3S Mol. Weight:   539.04895 Heavy Atoms:   37
Charge:   0 Is Chiral:   True logP:   5.1913
HBD:   1 HBA:   8 TPSA:   120.53
#Bonds:   41 #Rotatable Bonds:   7 Shape Complexity:   0.30769232
Stereocomplexity:   0.03846154
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 1WU1 IC50 : 18.0 nM PDBBind SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 1WU1 IC50 : 18.0 nM Binding MOAD SHOW