< Back to small molecule database

BDBM530411

E3L023000
Internal ID: BDB023000
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB023000/BDB023000.sdf
Basic Properties
Compound ID
E3L023000
Internal ID
BDB023000
Molecular formula
C25H29N7O
Molecular weight
443.555000
Exact mass
443.243359
XLogP
2.8873
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
JPOYQQRJNPZXTP-VKUXKFIQSA-N
SMILES
CN1CC[C@H](C(=O)N2Cc3nc(Nc4cnn(C)c4)ncc3[C@@H]3C[C@@H]32)[C@@H](c2ccccc2)C1
Aliases
BDBM530411 (preferred) [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(2S,4S)-9-[(1-methylpyrazol-4-yl)amino]-5,8,10-triazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-5-yl]methanone (source_name) BDBM530411 (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:BDBM530411 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530411 Open - 10.7270/Q2MC936B
PubChem CID163200340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@H](C(=O)N2Cc3nc(Nc4cnn(C)c4)ncc3[C@@H]3C[C@@H]32)[C@@H](c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023000/BDB023000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023000/BDB023000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023000/BDB023000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023000/BDB023000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023000/BDB023000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530411 IC50 17 nM High DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530411 IC50 35 nM High DOI: 10.7270/Q2MC936B 1