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US10617680, Example 322

E3L018521
Internal ID: BDB018521
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018521/BDB018521.sdf
Basic Properties
Compound ID
E3L018521
Internal ID
BDB018521
Molecular formula
C23H18ClN7O
Molecular weight
443.898000
Exact mass
443.126136
XLogP
3.7944
TPSA
101.4200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
PROVBWBORWUGJB-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2cnc(NC3CC3)nc2)cc1=O
Aliases
BDBM437588 (preferred) US10617680, Example 322 (source_name) BDBM437588 (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:BDBM437588 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437588 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2cnc(NC3CC3)nc2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018521/BDB018521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018521/BDB018521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018521/BDB018521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018521/BDB018521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018521/BDB018521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437588 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437588 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1