Ligand

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Ligand Name:   4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
HET ID:   DI1 PubChem:   72836888
DrugBank:   - ChEMBL:   CHEMBL3421914
Canonical SMILES:   CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Oc1ccc2c(c1)CC(=O)N2)C
Standard InChI:   InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
Molecular Formula:   C30H31F3N4O3 Mol. Weight:   552.58734 Heavy Atoms:   40
Charge:   0 Is Chiral:   False logP:   5.7773
HBD:   2 HBA:   7 TPSA:   73.91
#Bonds:   44 #Rotatable Bonds:   9 Shape Complexity:   0.33333334
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Epithelial discoidin domain-containing receptor 1 Q08345 (DDR1_HUMAN) Homo sapiens 4CKR IC50 : 105.0 nM, IC50 : 86.0 nM, EC50 : 86.0 nM BindingDB SHOW
Epithelial discoidin domain-containing receptor 1 Q08345 (DDR1_HUMAN) Homo sapiens 4CKR IC50 : 105.0 nM Binding MOAD SHOW