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BDBM50636337

E3L064563
Internal ID: BDB064563
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB064563/BDB064563.sdf
Basic Properties
Compound ID
E3L064563
Internal ID
BDB064563
Molecular formula
C29H31F2N5O2
Molecular weight
519.596000
Exact mass
519.244582
XLogP
6.1112
TPSA
67.4000
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 257.00000000 nM
1 activity record(s) imported
InChIKey
PDAISGIUGURCID-SANMLTNESA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C)CC1
Aliases
BDBM50636337 (preferred) (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one (source_name) BDBM50636337 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50636337 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636337 Open - 10.7270/Q2GT5SRH PMID: 38649304
PubChem CID177374587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064563/BDB064563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064563/BDB064563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064563/BDB064563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064563/BDB064563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064563/BDB064563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50636337 IC50 257 nM Moderate DOI: 10.7270/Q2GT5SRH
PMID: 38649304 		1