BDBM50197581 CHEMBL3929336::US10322140, Example 4

SMILES: [H][C@@]12[C@@H](C)OC(=O)[C@@]1(CC(F)(F)[C@@H](C)[C@@H]2\C=C\c1ccc(cn1)-c1ccccc1C#N)c1nnc(N)o1

InChI Key: InChIKey=YITQUHXDBATALH-RQSFRHHQSA-N

Data: 4 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 4 hits for monomerid = 50197581   

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
Proteinase-activated receptor 1 (Homo sapiens (Human))	BDBM50197581 (CHEMBL3929336 | US10322140, Example 4) Show SMILES [H][C@@]12[C@@H](C)OC(=O)[C@@]1(CC(F)(F)[C@@H](C)[C@@H]2\C=C\c1ccc(cn1)-c1ccccc1C#N)c1nnc(N)o1 |r| Show InChI InChI=1S/C26H23F2N5O3/c1-14-19(10-9-18-8-7-17(12-31-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(34)25(21,13-26(14,27)28)22-32-33-24(30)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H2,30,33)/b10-9+/t14-,15+,19-,21-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Antagonist activity at PAR-1 in HEK293 cells incubated for 30 mins followed by Ala-parafluoroPhe-Arg-Cha-Cit-Try-NH2 substrate addition by calcium-5 ...				ACS Med Chem Lett 7: 881-883 (2016) Article DOI: 10.1021/acsmedchemlett.6b00327 BindingDB Entry DOI: 10.7270/Q2GQ70RQ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50197581 (CHEMBL3929336 | US10322140, Example 4) Show SMILES [H][C@@]12[C@@H](C)OC(=O)[C@@]1(CC(F)(F)[C@@H](C)[C@@H]2\C=C\c1ccc(cn1)-c1ccccc1C#N)c1nnc(N)o1 |r| Show InChI InChI=1S/C26H23F2N5O3/c1-14-19(10-9-18-8-7-17(12-31-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(34)25(21,13-26(14,27)28)22-32-33-24(30)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H2,30,33)/b10-9+/t14-,15+,19-,21-,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca					Assay Description Compound dilutions and assay-ready plates were prepared on a TTP Labtech mosquito HTS. Assay conduction was fully automated on a customized Screening...				Bioorg Med Chem Lett 19: 4280-3 (2009) BindingDB Entry DOI: 10.7270/Q2G44SMF
					More data for this Ligand-Target Pair
Proteinase-activated receptor 1 (Homo sapiens (Human))	BDBM50197581 (CHEMBL3929336 | US10322140, Example 4) Show SMILES [H][C@@]12[C@@H](C)OC(=O)[C@@]1(CC(F)(F)[C@@H](C)[C@@H]2\C=C\c1ccc(cn1)-c1ccccc1C#N)c1nnc(N)o1 |r| Show InChI InChI=1S/C26H23F2N5O3/c1-14-19(10-9-18-8-7-17(12-31-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(34)25(21,13-26(14,27)28)22-32-33-24(30)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H2,30,33)/b10-9+/t14-,15+,19-,21-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.08	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca					Assay Description Frozen HEK 293 Cells were plated in 384-well PDL coated plates at 12000 cells/well in 50 uL of DMEM media containing 10% FBS, pen/strep/L-Glutamine a...				Bioorg Med Chem Lett 19: 4280-3 (2009) BindingDB Entry DOI: 10.7270/Q2G44SMF
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50197581 (CHEMBL3929336 | US10322140, Example 4) Show SMILES [H][C@@]12[C@@H](C)OC(=O)[C@@]1(CC(F)(F)[C@@H](C)[C@@H]2\C=C\c1ccc(cn1)-c1ccccc1C#N)c1nnc(N)o1 |r| Show InChI InChI=1S/C26H23F2N5O3/c1-14-19(10-9-18-8-7-17(12-31-18)20-6-4-3-5-16(20)11-29)21-15(2)35-23(34)25(21,13-26(14,27)28)22-32-33-24(30)36-22/h3-10,12,14-15,19,21H,13H2,1-2H3,(H2,30,33)/b10-9+/t14-,15+,19-,21-,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 10 mins in presence of NADP by rapidfire/MS analysis				ACS Med Chem Lett 7: 881-883 (2016) Article DOI: 10.1021/acsmedchemlett.6b00327 BindingDB Entry DOI: 10.7270/Q2GQ70RQ
					More data for this Ligand-Target Pair