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(2R)-9-(3-cyclopropyl-1-

E3L016283
Internal ID: BDB016283
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016283/BDB016283.sdf
Basic Properties
Compound ID
E3L016283
Internal ID
BDB016283
Molecular formula
C21H21N3O2
Molecular weight
347.418000
Exact mass
347.163377
XLogP
4.2272
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
IEXSQTWLXCGUMM-GFCCVEGCSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2O1
Aliases
BDBM349358 (preferred) (2R)-9-(3-cyclopropyl-1- (source_name) BDBM349358 (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:BDBM349358 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349358 Open - 10.7270/Q2GM89FR
PubChem CID121278094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016283/BDB016283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016283/BDB016283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016283/BDB016283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016283/BDB016283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016283/BDB016283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349358 IC50 86 nM High DOI: 10.7270/Q2GM89FR 1