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BDBM749191

E3L039161
Internal ID: BDB039161
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039161/BDB039161.sdf
Basic Properties
Compound ID
E3L039161
Internal ID
BDB039161
Molecular formula
C30H35N3O3
Molecular weight
485.628000
Exact mass
485.267842
XLogP
5.4931
TPSA
75.4300
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
ZSTZWAHGENWAGY-ZFJSRUIDSA-N
SMILES
C[C@H](Cc1ccccc1)n1c2ccc3c(c2nc1[C@H]1CC[C@H](C(=O)O)CC1)CN(C(=O)C1CC1)CC3
Aliases
BDBM749191 (preferred) BDBM749191 (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:BDBM749191 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749191 Open - 10.7270/Q25D8XFB
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Cc1ccccc1)n1c2ccc3c(c2nc1[C@H]1CC[C@H](C(=O)O)CC1)CN(C(=O)C1CC1)CC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039161/BDB039161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039161/BDB039161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039161/BDB039161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039161/BDB039161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039161/BDB039161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749191 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1