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BDBM50631963

E3L064414
Internal ID: BDB064414
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB064414/BDB064414.sdf
Basic Properties
Compound ID
E3L064414
Internal ID
BDB064414
Molecular formula
C30H32F2N4O3
Molecular weight
534.607000
Exact mass
534.244247
XLogP
6.9746
TPSA
73.3900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
Kd unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
SKDNDJWEBPQKCS-YJDKGBRESA-N
SMILES
COC1CCC(n2c([C@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
Aliases
BDBM50631963 (preferred) (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one (source_name) BDBM50631963 (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:BDBM50631963 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631963 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631963 Open - 10.1021/acs.jmedchem.2c01638 PMID: 36695774
PubChem CID162648257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCC(n2c([C@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064414/BDB064414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064414/BDB064414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064414/BDB064414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064414/BDB064414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064414/BDB064414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50631963 Kd 1.7 nM Very high DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50631963 Kd 1.3 nM Very high DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1