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BDBM731409

E3L036719
Internal ID: BDB036719
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB036719/BDB036719.sdf
Basic Properties
Compound ID
E3L036719
Internal ID
BDB036719
Molecular formula
C24H34N8O2S
Molecular weight
498.657000
Exact mass
498.252543
XLogP
3.5835
TPSA
111.3000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
QNMIFLQOSTXJNH-GOSISDBHSA-N
SMILES
Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)C2CCOCC2)C3(C)C)c2sccc2n1
Aliases
BDBM731409 (preferred) BDBM731409 (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:BDBM731409 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731409 Open - 10.7270/Q2XS60X9
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)C2CCOCC2)C3(C)C)c2sccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036719/BDB036719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036719/BDB036719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036719/BDB036719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036719/BDB036719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036719/BDB036719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM731409 IC50 39 nM High DOI: 10.7270/Q2XS60X9 1