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US10617680, Example 328

E3L018527
Internal ID: BDB018527
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018527/BDB018527.sdf
Basic Properties
Compound ID
E3L018527
Internal ID
BDB018527
Molecular formula
C22H18ClN7O
Molecular weight
431.887000
Exact mass
431.126136
XLogP
3.2861
TPSA
92.6300
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
VEMBULFNBKYFJG-UHFFFAOYSA-N
SMILES
CN(C)c1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
Aliases
BDBM437594 (preferred) US10617680, Example 328 (source_name) BDBM437594 (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:BDBM437594 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437594 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018527/BDB018527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018527/BDB018527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018527/BDB018527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018527/BDB018527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018527/BDB018527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437594 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437594 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1