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BDBM50512984

E3L058565
Internal ID: BDB058565
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058565/BDB058565.sdf
Basic Properties
Compound ID
E3L058565
Internal ID
BDB058565
Molecular formula
C23H29N5O2
Molecular weight
407.518000
Exact mass
407.232125
XLogP
2.7926
TPSA
86.1800
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
Kd unknown 935.00000000 nM
1 activity record(s) imported
InChIKey
QNDMHXNFQXCORG-DMUMMCEESA-N
SMILES
Cn1c(N[C@H]2C[C@H]3CCC[C@@H](C2)N3C[C@H](O)c2ccccc2)nc2cc[nH]c2c1=O
Aliases
BDBM50512984 (preferred) BDBM50512984 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50512984 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512984 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(N[C@H]2C[C@H]3CCC[C@@H](C2)N3C[C@H](O)c2ccccc2)nc2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058565/BDB058565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058565/BDB058565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058565/BDB058565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058565/BDB058565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058565/BDB058565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512984 Kd 935 nM Moderate DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1