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BDBM50261164

E3L050218
Internal ID: BDB050218
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB050218/BDB050218.sdf
Basic Properties
Compound ID
E3L050218
Internal ID
BDB050218
Molecular formula
C23H22ClN7O
Molecular weight
447.930000
Exact mass
447.157436
XLogP
3.9287
TPSA
97.6200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 319.00000000 nM
1 activity record(s) imported
InChIKey
GGRVRRFOVWKWMD-HDICACEKSA-N
SMILES
Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)C2)n1
Aliases
BDBM50261164 (preferred) BDBM50261164 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50261164 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50261164 Open - 10.1016/j.bmcl.2017.08.018 PMID: 28827110
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050218/BDB050218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050218/BDB050218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050218/BDB050218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050218/BDB050218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050218/BDB050218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50261164 IC50 319 nM Moderate DOI: 10.1016/j.bmcl.2017.08.018
PMID: 28827110 		1