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BDBM787208

E3L042835
Internal ID: BDB042835
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB042835/BDB042835.sdf
Basic Properties
Compound ID
E3L042835
Internal ID
BDB042835
Molecular formula
C23H26N6O
Molecular weight
402.502000
Exact mass
402.216809
XLogP
4.1000
TPSA
83.9000
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
EC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
CETVXZZJVFIUPT-UCFFOFKASA-N
SMILES
CC(=O)N1CC(c2nc(Nc3ccnc(C)c3)cc(-c3cccnc3)n2)CC[C@@H]1C
Aliases
BDBM787208 (preferred) 1-[(2S)-2-methyl-5-[4-[(2-methyl-4-pyridinyl)amino]-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]ethanone (source_name) BDBM787208 (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:BDBM787208 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787208 Open - 10.7270/Q2RJ4Q8R
PubChem CID178185506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC(c2nc(Nc3ccnc(C)c3)cc(-c3cccnc3)n2)CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042835/BDB042835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042835/BDB042835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042835/BDB042835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042835/BDB042835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042835/BDB042835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM787208 EC50 <200 nM Uncertain DOI: 10.7270/Q2RJ4Q8R 1