BDBM292013 US10100030, Example 8

SMILES: CC(C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O

InChI Key: InChIKey=LXMAOJWNEOEBSU-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 292013   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM292013 (US10100030, Example 8) Show SMILES CC(C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...				US Patent US10100030 (2018) BindingDB Entry DOI: 10.7270/Q2W95C7C
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM292013 (US10100030, Example 8) Show SMILES CC(C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.25	n/a	n/a	n/a	n/a	7.4	60
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...				US Patent US10100030 (2018) BindingDB Entry DOI: 10.7270/Q2W95C7C
					More data for this Ligand-Target Pair