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BDBM530312

E3L022908
Internal ID: BDB022908
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022908/BDB022908.sdf
Basic Properties
Compound ID
E3L022908
Internal ID
BDB022908
Molecular formula
C29H37N7O
Molecular weight
499.663000
Exact mass
499.305959
XLogP
4.3964
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 5.75000000 nM
2 activity record(s) imported
InChIKey
NEWAZBOVOUASCX-QQSFODMOSA-N
SMILES
CC(C1CC1)n1cc(Nc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)cn1
Aliases
BDBM530312 (preferred) [(6R)-2-[[1-(1-cyclopropylethyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530312 (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:BDBM530312 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530312 Open - 10.7270/Q2MC936B
PubChem CID163200248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CC1)n1cc(Nc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022908/BDB022908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022908/BDB022908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022908/BDB022908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022908/BDB022908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022908/BDB022908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530312 IC50 36 nM High DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530312 IC50 5.75 nM Very high DOI: 10.7270/Q2MC936B 1