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BDBM787206

E3L042833
Internal ID: BDB042833
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB042833/BDB042833.sdf
Basic Properties
Compound ID
E3L042833
Internal ID
BDB042833
Molecular formula
C24H26FN5O2
Molecular weight
435.503000
Exact mass
435.207053
XLogP
4.5443
TPSA
80.2400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
BPOWXODGCFZDRU-MYJWUSKBSA-N
SMILES
COc1cncc(-c2cc(Nc3cccc(F)c3)nc(C3CC[C@H](C)N(C(C)=O)C3)n2)c1
Aliases
BDBM787206 (preferred) 1-[(2S)-5-[4-(3-fluoroanilino)-6-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone (source_name) BDBM787206 (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:BDBM787206 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787206 Open - 10.7270/Q2RJ4Q8R
PubChem CID178185504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cncc(-c2cc(Nc3cccc(F)c3)nc(C3CC[C@H](C)N(C(C)=O)C3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042833/BDB042833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042833/BDB042833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042833/BDB042833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042833/BDB042833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042833/BDB042833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM787206 EC50 <200 nM Uncertain DOI: 10.7270/Q2RJ4Q8R 1