Ligand

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Ligand Name:   3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
HET ID:   VGH PubChem:   11626560
DrugBank:   DB08700 ChEMBL:   CHEMBL601719
Canonical SMILES:   Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CCNCC1
Standard InChI:   InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
Molecular Formula:   C21H22Cl2FN5O Mol. Weight:   450.33667 Heavy Atoms:   30
Charge:   0 Is Chiral:   True logP:   5.9477
HBD:   2 HBA:   6 TPSA:   77.99
#Bonds:   34 #Rotatable Bonds:   5 Shape Complexity:   0.33333334
Stereocomplexity:   0.04761905
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
7,8-dihydro-8-oxoguanine triphosphatase P36639 (8ODP_HUMAN) Homo sapiens 6IMZ
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