BDBM50192315 CHEMBL3981856::US10239870, Example 287

SMILES: Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1

InChI Key: InChIKey=BCTUVZJFJIFLND-GJZUVCINSA-N

Data: 4 KI  6 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 10 hits for monomerid = 50192315   

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
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50192315 (CHEMBL3981856 | US10239870, Example 287) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1 |r| Show InChI InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.851	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology					Assay Description [125I]-7OH-PIPAT Binding Assay at rat native D3 receptor on membranes from rat ventral striatum. Homogenates from frozen rat brain ventral striatum (...				J Med Chem 51: 2816-32 (2008) BindingDB Entry DOI: 10.7270/Q2HT2RNX
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192315 (CHEMBL3981856 | US10239870, Example 287) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1 |r| Show InChI InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.851	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Dopamine D2 S receptor (Homo sapiens (Human))	BDBM50192315 (CHEMBL3981856 | US10239870, Example 287) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1 |r| Show InChI InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	468	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology					Assay Description CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were re-suspended ...				J Med Chem 51: 2816-32 (2008) BindingDB Entry DOI: 10.7270/Q2HT2RNX
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50192315 (CHEMBL3981856 | US10239870, Example 287) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1 |r| Show InChI InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	468	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50192315 (CHEMBL3981856 | US10239870, Example 287) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1 |r| Show InChI InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in microsomes using ER as substrate after 10 mins by P450 cypex assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50192315 (CHEMBL3981856 | US10239870, Example 287) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1 |r| Show InChI InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in microsomes using FCA as substrate after 10 mins by P450 cypex assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50192315 (CHEMBL3981856 | US10239870, Example 287) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1 |r| Show InChI InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in microsomes using DEF as substrate after 10 mins by P450 cypex assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50192315 (CHEMBL3981856 | US10239870, Example 287) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1 |r| Show InChI InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in microsomes using BMC as substrate after 10 mins by P450 cypex assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50192315 (CHEMBL3981856 | US10239870, Example 287) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1 |r| Show InChI InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50192315 (CHEMBL3981856 | US10239870, Example 287) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(CC(N)=O)cc1 |r| Show InChI InChI=1S/C27H30F3N5OS/c1-34-24(20-5-3-18(4-6-20)15-23(31)36)32-33-25(34)37-14-2-12-35-13-11-26(17-35)16-22(26)19-7-9-21(10-8-19)27(28,29)30/h3-10,22H,2,11-17H2,1H3,(H2,31,36)/t22-,26+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair