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BDBM73000

E3L003443
Internal ID: BDB003443
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003443/BDB003443.sdf
Basic Properties
Compound ID
E3L003443
Internal ID
BDB003443
Molecular formula
C53H69N9O6
Molecular weight
928.192000
Exact mass
927.537081
XLogP
7.5624
TPSA
170.0500
HBA / HBD
11 / 3
Rotatable bonds
19
Heavy atoms / rings
68 / 9
Activity summary
IC50 unknown 18860.00000000 nM
1 activity record(s) imported
InChIKey
KRVFHIQAYHUMEO-UHFFFAOYSA-N
SMILES
CC1=NOC(C)C1c1ccc2nc(-c3ccc(N4CCN(C(=O)CCCCCCCCCCCNC5C=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=CC5)CC4)cc3)c(NC3CCCCC3)n2c1
Aliases
BDBM73000 (preferred) BDBM73000 (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:BDBM73000 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73000 Open - 10.7270/Q2XS615V
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NOC(C)C1c1ccc2nc(-c3ccc(N4CCN(C(=O)CCCCCCCCCCCNC5C=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=CC5)CC4)cc3)c(NC3CCCCC3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003443/BDB003443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003443/BDB003443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003443/BDB003443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003443/BDB003443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003443/BDB003443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM73000 IC50 18860 nM Low DOI: 10.7270/Q2XS615V 1