BDBM50512964 CHEMBL4574669

SMILES: CN1C[C@@H](C[C@@H](C1)c1ccc2OCCOc2c1)Nc1nc2cc[nH]c2c(=O)n1C

InChI Key: InChIKey=PUFPGLSWMMJNSE-LSDHHAIUSA-N

Data: 2 IC50  3 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 5 hits for monomerid = 50512964   

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
Histone acetyltransferase KAT2A/KAT2B (Homo sapiens (Human))	BDBM50512964 (CHEMBL4574669) Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccc2OCCOc2c1)Nc1nc2cc[nH]c2c(=O)n1C |r| Show InChI InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a
Sichuan University Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry				J Med Chem 62: 4526-4542 (2019) Article DOI: 10.1021/acs.jmedchem.9b00096
					More data for this Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B (Homo sapiens (Human))	BDBM50512964 (CHEMBL4574669) Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccc2OCCOc2c1)Nc1nc2cc[nH]c2c(=O)n1C |r| Show InChI InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	105	n/a	n/a	n/a	n/a	n/a
Sichuan University Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His-tagged GCN5 by isothermal titration calorimetry				J Med Chem 62: 4526-4542 (2019) Article DOI: 10.1021/acs.jmedchem.9b00096
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B (Homo sapiens (Human))	BDBM50512964 (CHEMBL4574669) Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccc2OCCOc2c1)Nc1nc2cc[nH]c2c(=O)n1C |r| Show InChI InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	118	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University Curated by ChEMBL					Assay Description Inhibition of Halo-tagged histone H3.3 binding to N-terminal Nano luciferase-fused full-length PCAF (unknown origin) expressed in HEK293T cells co-ex...				J Med Chem 62: 4526-4542 (2019) Article DOI: 10.1021/acs.jmedchem.9b00096
					More data for this Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B (Homo sapiens (Human))	BDBM50512964 (CHEMBL4574669) Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccc2OCCOc2c1)Nc1nc2cc[nH]c2c(=O)n1C |r| Show InChI InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University Curated by ChEMBL					Assay Description Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by ...				J Med Chem 62: 4526-4542 (2019) Article DOI: 10.1021/acs.jmedchem.9b00096
					More data for this Ligand-Target Pair
Nucleosome-remodeling factor subunit BPTF (Homo sapiens (Human))	BDBM50512964 (CHEMBL4574669) Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccc2OCCOc2c1)Nc1nc2cc[nH]c2c(=O)n1C |r| Show InChI InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	917	n/a	n/a	n/a	n/a	n/a
Sichuan University Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His-tagged FALZ by isothermal titration calorimetry				J Med Chem 62: 4526-4542 (2019) Article DOI: 10.1021/acs.jmedchem.9b00096
					More data for this Ligand-Target Pair