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(4R)-6-(6-amino-3-

E3L016354
Internal ID: BDB016354
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016354/BDB016354.sdf
Basic Properties
Compound ID
E3L016354
Internal ID
BDB016354
Molecular formula
C15H16N4O
Molecular weight
268.320000
Exact mass
268.132411
XLogP
2.4734
TPSA
80.0400
HBA / HBD
4 / 3
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 978.00000000 nM
1 activity record(s) imported
InChIKey
UUWSNHRSAQKPMX-SECBINFHSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N)nc3)c2N1
Aliases
BDBM349432 (preferred) (4R)-6-(6-amino-3- (source_name) BDBM349432 (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:BDBM349432 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349432 Open - 10.7270/Q2GM89FR
PubChem CID121278095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N)nc3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016354/BDB016354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016354/BDB016354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016354/BDB016354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016354/BDB016354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016354/BDB016354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349432 IC50 978 nM Moderate DOI: 10.7270/Q2GM89FR 1