BDBM50527569 CHEMBL4440098

SMILES: CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O

InChI Key: InChIKey=UETQFSCWDMJWMM-UHFFFAOYSA-N

Data: 9 IC50  5 Kd

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 14 hits for monomerid = 50527569   

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
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unk...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 to E460 residues) expressed in bacterial expression system by BROMOsca...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
HIF1A/p300/CREB-binding protein (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.86E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Bromodomain and extra-terminal motif (BET) (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Binding affinity to human partial length BRD2 BD2 isoform 1 (E348 to D455 residues) expressed in bacterial expression system by bromoscan assay				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Bromodomain and extra-terminal motif (BET) (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Binding affinity to human partial length BRD3 BD2 (G306 to P416 residues) expressed in bacterial expression system by bromoscan assay				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 1...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition and measured after 15...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition and measured a...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 10 mins followed by NADPH addition and measured after...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (un...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to E168 residues) expressed in bacterial expression system by BROMOscan...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Bromodomain and extra-terminal motif (BET) (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Binding affinity to human partial length BRDT bromodomain 2 isoform b (K250 to E382 residues) expressed in bacterial expression system by bromoscan a...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 10 mins followed by NADPH addition and measured after ...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50527569 (CHEMBL4440098) Show SMILES CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)-c1cc(C)c2n1cc[nH]c2=O Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured aft...				J Med Chem 63: 3956-3975 (2020) Article DOI: 10.1021/acs.jmedchem.9b01784
					More data for this Ligand-Target Pair