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US10617680, Example 337

E3L018536
Internal ID: BDB018536
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018536/BDB018536.sdf
Basic Properties
Compound ID
E3L018536
Internal ID
BDB018536
Molecular formula
C25H23ClN8O
Molecular weight
486.967000
Exact mass
486.168335
XLogP
2.9719
TPSA
95.8700
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
NBQPWOJODLVTFL-UHFFFAOYSA-N
SMILES
CN1CCN(c2ncc(-c3cc(=O)n(C)cc3-c3cnn(-c4cccc(Cl)c4C#N)c3)cn2)CC1
Aliases
BDBM437603 (preferred) US10617680, Example 337 (source_name) BDBM437603 (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:BDBM437603 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437603 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ncc(-c3cc(=O)n(C)cc3-c3cnn(-c4cccc(Cl)c4C#N)c3)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018536/BDB018536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018536/BDB018536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018536/BDB018536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018536/BDB018536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018536/BDB018536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437603 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437603 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1