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Palbociclib

E3L000060
Internal ID: BDB000060
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB000060/BDB000060.sdf
Basic Properties
Compound ID
E3L000060
Internal ID
BDB000060
Molecular formula
C24H29N7O2
Molecular weight
447.543000
Exact mass
447.238273
XLogP
2.9658
TPSA
105.0400
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AHJRHEGDXFFMBM-UHFFFAOYSA-N
SMILES
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
Aliases
BDBM6309 (preferred) Palbociclib (source_name) BDBM6309 (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:BDBM6309 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6309 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID5330286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000060/BDB000060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000060/BDB000060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000060/BDB000060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000060/BDB000060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000060/BDB000060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM6309 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1