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BDBM50468575

E3L057408
Internal ID: BDB057408
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB057408/BDB057408.sdf
Basic Properties
Compound ID
E3L057408
Internal ID
BDB057408
Molecular formula
C33H32N4O4
Molecular weight
548.643000
Exact mass
548.242356
XLogP
4.2691
TPSA
93.1900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
HQWTUOLCGKIECB-XZWHSSHBSA-N
SMILES
O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
Aliases
BDBM50468575 (preferred) (6S,9aS)-N-benzyl-6-(4-hydroxybenzyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxooctahydro-1H-pyrazino[1,2-a]pyrimidine-1-carboxamide (source_name) BDBM50468575 (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:BDBM50468575 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468575 Open - 10.1021/acs.jmedchem.8b00294 PMID: 29969256
PubChem CID11238147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057408/BDB057408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057408/BDB057408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057408/BDB057408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057408/BDB057408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057408/BDB057408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50468575 IC50 3000 nM Low DOI: 10.1021/acs.jmedchem.8b00294
PMID: 29969256 		1