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CDK4/6 inhibitor L12

E3L062846
Internal ID: BDB062846
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB062846/BDB062846.sdf
Basic Properties
Compound ID
E3L062846
Internal ID
BDB062846
Molecular formula
C25H31N7O2
Molecular weight
461.570000
Exact mass
461.253923
XLogP
3.3897
TPSA
96.2500
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JWXFZMDNUUBYBZ-UHFFFAOYSA-N
SMILES
CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)cc2)CC1
Aliases
BDBM50606946 (preferred) CDK4/6 inhibitor L12 (source_name) BDBM50606946 (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:BDBM50606946 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606946 Open - 10.7270/Q28S4V1B PMID: 36130661
PubChem CID167312199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062846/BDB062846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062846/BDB062846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062846/BDB062846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062846/BDB062846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062846/BDB062846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50606946 IC50 >10000 nM Low DOI: 10.7270/Q28S4V1B
PMID: 36130661 		1