Ligand

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Ligand Name:   (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
HET ID:   73R PubChem:   68764898
DrugBank:   - ChEMBL:   CHEMBL3577945
Canonical SMILES:   CCC[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@@H](C1=O)Nc1ncnc2c1cc(cc2)C(F)(F)F)N(C(C)C)C
Standard InChI:   InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22+,23+/m1/s1
Molecular Formula:   C26H36F3N5O Mol. Weight:   491.59216 Heavy Atoms:   35
Charge:   0 Is Chiral:   True logP:   5.3499
HBD:   1 HBA:   6 TPSA:   61.36
#Bonds:   42 #Rotatable Bonds:   8 Shape Complexity:   0.65384614
Stereocomplexity:   0.15384616
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
C-C chemokine receptor type 2 P41597 (CCR2_HUMAN) Homo sapiens 5T1A IC50 : 0.24 nM, IC50 : 0.7 nM, IC50 : 4.7 nM BindingDB SHOW