< Back to small molecule database

BDBM530403

E3L022992
Internal ID: BDB022992
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022992/BDB022992.sdf
Basic Properties
Compound ID
E3L022992
Internal ID
BDB022992
Molecular formula
C27H35N7O
Molecular weight
473.625000
Exact mass
473.290309
XLogP
3.2210
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
REHMSTUJKAANPO-XZOQPEGZSA-N
SMILES
CN1CC[C@H](C(=O)N2Cc3nc(NCc4ccn(C)n4)ncc3CC2(C)C)[C@@H](c2ccccc2)C1
Aliases
BDBM530403 (preferred) [6,6-dimethyl-2-[(1-methylpyrazol-3-yl)methylamino]-5,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530403 (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:BDBM530403 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530403 Open - 10.7270/Q2MC936B
PubChem CID163200332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@H](C(=O)N2Cc3nc(NCc4ccn(C)n4)ncc3CC2(C)C)[C@@H](c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022992/BDB022992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022992/BDB022992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022992/BDB022992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022992/BDB022992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022992/BDB022992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530403 IC50 295 nM Moderate DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530403 IC50 39 nM High DOI: 10.7270/Q2MC936B 1