Ligand

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Ligand Name:   1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
HET ID:   LG0 PubChem:   24836819
DrugBank:   - ChEMBL:   CHEMBL461091
Canonical SMILES:   COc1ccc(cc1)n1nc(c2c1C(=O)N(CC2)c1ccc(cc1)C1(CC1)CN1CCCC1)C(F)(F)F
Standard InChI:   InChI=1S/C28H29F3N4O2/c1-37-22-10-8-21(9-11-22)35-24-23(25(32-35)28(29,30)31)12-17-34(26(24)36)20-6-4-19(5-7-20)27(13-14-27)18-33-15-2-3-16-33/h4-11H,2-3,12-18H2,1H3
Molecular Formula:   C28H29F3N4O2 Mol. Weight:   510.55066 Heavy Atoms:   37
Charge:   0 Is Chiral:   False logP:   5.2329
HBD:   0 HBA:   6 TPSA:   50.6
#Bonds:   42 #Rotatable Bonds:   7 Shape Complexity:   0.42857143
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 3CS7 Ki : 0.021 nM PDBBind SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 3CS7 Ki : 0.02 nM BindingDB SHOW
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 3CS7 Ki : 0.021 nM Binding MOAD SHOW