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(2R)-2-methyl-9-(3-methyl-

E3L016262
Internal ID: BDB016262
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016262/BDB016262.sdf
Basic Properties
Compound ID
E3L016262
Internal ID
BDB016262
Molecular formula
C19H18N2O2
Molecular weight
306.365000
Exact mass
306.136828
XLogP
4.2528
TPSA
54.1200
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 493.00000000 nM
1 activity record(s) imported
InChIKey
KGMUMINOQRYCMP-LLVKDONJSA-N
SMILES
Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)[nH]c2ccccc12
Aliases
BDBM349337 (preferred) (2R)-2-methyl-9-(3-methyl- (source_name) BDBM349337 (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:BDBM349337 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349337 Open - 10.7270/Q2GM89FR
PubChem CID121278053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016262/BDB016262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016262/BDB016262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016262/BDB016262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016262/BDB016262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016262/BDB016262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349337 IC50 493 nM Moderate DOI: 10.7270/Q2GM89FR 1