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C646

E3L056946
Internal ID: BDB056946
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056946/BDB056946.sdf
Basic Properties
Compound ID
E3L056946
Internal ID
BDB056946
Molecular formula
C24H19N3O6
Molecular weight
445.431000
Exact mass
445.127385
XLogP
4.9759
TPSA
126.2500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2.60000000 nM
8 activity record(s) imported
InChIKey
HEKJYZZSCQBJGB-XDHOZWIPSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
Aliases
BDBM50456444 (preferred) C646 (source_name) BDBM50456444 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50456444 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50456444 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50456444 Open - 10.1016/j.ejmech.2017.06.037; 10.1016/j.bmc.2018.07.048; 10.1016/j.ejmech.2015.10.016; 10.1016/j.ejmech.2019.05.078 PMID: 28686912; 30297119; 26505788; 31195169
PubChem CID1285940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056946/BDB056946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056946/BDB056946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056946/BDB056946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056946/BDB056946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056946/BDB056946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50456444 IC50 2.6 nM Very high DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50456444 IC50 2400 nM Low DOI: 10.1016/j.ejmech.2017.06.037
PMID: 28686912 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50456444 IC50 1600 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		2 source records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50456444 IC50 1600 nM Low DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50456444 IC50 320 nM Moderate DOI: 10.1016/j.ejmech.2015.10.016
PMID: 26505788 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50456444 IC50 9.8 nM Very high DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50456444 Ki 400 nM Moderate DOI: 10.1016/j.ejmech.2017.06.037
PMID: 28686912 		1