BDBM50239562 CHEMBL4104179

SMILES: CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3

InChI Key: InChIKey=MUOCQMZJLRQTRD-UHFFFAOYSA-N

Data: 2 KI  4 IC50  2 Kd

PDB links: 1 PDB ID matches this monomer.

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 8 hits for monomerid = 50239562   

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))	BDBM50239562 (CHEMBL4104179) Show SMILES CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3 |c:5| Show InChI InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence an...				J Med Chem 60: 4805-4817 (2017) Article DOI: 10.1021/acs.jmedchem.6b01336 BindingDB Entry DOI: 10.7270/Q2PC34JK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain testis-specific protein (Homo sapiens (Human))	BDBM50239562 (CHEMBL4104179) Show SMILES CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3 |c:5| Show InChI InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	Article PubMed	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence a...				J Med Chem 60: 4805-4817 (2017) Article DOI: 10.1021/acs.jmedchem.6b01336 BindingDB Entry DOI: 10.7270/Q2PC34JK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50239562 (CHEMBL4104179) Show SMILES CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3 |c:5| Show InChI InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of acetylated histone4 (1 to 21 residues) binding to His-tagged BRD4 bromodomain 1 (42 to 168 residues) (unknown origin) expressed in Esch...				J Med Chem 60: 4805-4817 (2017) Article DOI: 10.1021/acs.jmedchem.6b01336 BindingDB Entry DOI: 10.7270/Q2PC34JK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain testis-specific protein (Homo sapiens (Human))	BDBM50239562 (CHEMBL4104179) Show SMILES CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3 |c:5| Show InChI InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Binding affinity to human BRDT bromodomain 1 (21 to 137 residues) expressed in bacterial expression system by q-PCR-based bromoscan assay				J Med Chem 60: 4805-4817 (2017) Article DOI: 10.1021/acs.jmedchem.6b01336 BindingDB Entry DOI: 10.7270/Q2PC34JK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50239562 (CHEMBL4104179) Show SMILES CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3 |c:5| Show InChI InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	840	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Binding affinity to human BRD4 bromodomain 1 (44 to 168 residues) expressed in bacterial expression system by qPCR-based bromoscan assay				J Med Chem 60: 4805-4817 (2017) Article DOI: 10.1021/acs.jmedchem.6b01336 BindingDB Entry DOI: 10.7270/Q2PC34JK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain testis-specific protein (Homo sapiens (Human))	BDBM50239562 (CHEMBL4104179) Show SMILES CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3 |c:5| Show InChI InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of biotin-labeled (+)-JQ1 binding to His-tagged BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL2...				J Med Chem 60: 4805-4817 (2017) Article DOI: 10.1021/acs.jmedchem.6b01336 BindingDB Entry DOI: 10.7270/Q2PC34JK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50239562 (CHEMBL4104179) Show SMILES CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3 |c:5| Show InChI InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of biotin-labeled (+)-JQ1 binding to His-tagged BRD4 bromodomain 1 (42 to 168 residues) (unknown origin) expressed in Escherichia coli BL2...				J Med Chem 60: 4805-4817 (2017) Article DOI: 10.1021/acs.jmedchem.6b01336 BindingDB Entry DOI: 10.7270/Q2PC34JK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain testis-specific protein (Homo sapiens (Human))	BDBM50239562 (CHEMBL4104179) Show SMILES CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3 |c:5| Show InChI InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence a...				J Med Chem 60: 4805-4817 (2017) Article DOI: 10.1021/acs.jmedchem.6b01336 BindingDB Entry DOI: 10.7270/Q2PC34JK
					More data for this Ligand-Target Pair