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BDBM731415

E3L036724
Internal ID: BDB036724
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB036724/BDB036724.sdf
Basic Properties
Compound ID
E3L036724
Internal ID
BDB036724
Molecular formula
C24H35N9O3
Molecular weight
497.604000
Exact mass
497.286286
XLogP
2.1849
TPSA
140.4000
HBA / HBD
8 / 4
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 732.00000000 nM
1 activity record(s) imported
InChIKey
OWIAHZQKKDKSPW-GOSISDBHSA-N
SMILES
C=CC(=O)Nc1cnc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)C2CCOCC2)C3(C)C)nc1
Aliases
BDBM731415 (preferred) BDBM731415 (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:BDBM731415 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731415 Open - 10.7270/Q2XS60X9
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cnc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)C2CCOCC2)C3(C)C)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036724/BDB036724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036724/BDB036724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036724/BDB036724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036724/BDB036724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036724/BDB036724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component
BindingDB:BDBM731415 IC50 732 nM Moderate DOI: 10.7270/Q2XS60X9 1