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BDBM530369

E3L022960
Internal ID: BDB022960
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022960/BDB022960.sdf
Basic Properties
Compound ID
E3L022960
Internal ID
BDB022960
Molecular formula
C28H37N7O
Molecular weight
487.652000
Exact mass
487.305959
XLogP
3.5294
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 3.16000000 nM
2 activity record(s) imported
InChIKey
FYWXDPDFNKAURG-DCEDVJGZSA-N
SMILES
CCN1CC[C@H](C(=O)N2Cc3nc(NCc4ccn(C)n4)ncc3C[C@H]2C)[C@@H](c2cccc(C)c2)C1
Aliases
BDBM530369 (preferred) [(3S,4S)-1-ethyl-3-(3-methylphenyl)piperidin-4-yl]-[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (source_name) BDBM530369 (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:BDBM530369 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530369 Open - 10.7270/Q2MC936B
PubChem CID163200300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CC[C@H](C(=O)N2Cc3nc(NCc4ccn(C)n4)ncc3C[C@H]2C)[C@@H](c2cccc(C)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022960/BDB022960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022960/BDB022960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022960/BDB022960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022960/BDB022960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022960/BDB022960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530369 IC50 3.16 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530369 IC50 <9.77 nM Very high DOI: 10.7270/Q2MC936B 1