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BDBM349254

E3L016185
Internal ID: BDB016185
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016185/BDB016185.sdf
Basic Properties
Compound ID
E3L016185
Internal ID
BDB016185
Molecular formula
C23H25N5O
Molecular weight
387.487000
Exact mass
387.205910
XLogP
4.1978
TPSA
81.9400
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
QJEJXYLTIPSWIT-XQCOJRDESA-N
SMILES
CN/C=C(\C=N)c1cccc2cc(-c3cccc4c3N[C@H](C)CC(=O)N4)n(C)c12
Aliases
BDBM349254 (preferred) BDBM349254 (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:BDBM349254 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349254 Open - 10.7270/Q2GM89FR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN/C=C(\C=N)c1cccc2cc(-c3cccc4c3N[C@H](C)CC(=O)N4)n(C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016185/BDB016185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016185/BDB016185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016185/BDB016185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016185/BDB016185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016185/BDB016185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349254 IC50 65 nM High DOI: 10.7270/Q2GM89FR 1