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Cdk6/pim1-IN-1

E3L061435
Internal ID: BDB061435
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB061435/BDB061435.sdf
Basic Properties
Compound ID
E3L061435
Internal ID
BDB061435
Molecular formula
C25H28FN9
Molecular weight
473.560000
Exact mass
473.245170
XLogP
3.6203
TPSA
94.9900
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 393.00000000 nM
1 activity record(s) imported
InChIKey
SKOICOFQIQHEPE-UHFFFAOYSA-N
SMILES
CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
Aliases
BDBM50583189 (preferred) Cdk6/pim1-IN-1 (source_name) BDBM50583189 (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:BDBM50583189 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50583189 Open - 10.1021/acs.jmedchem.1c02019 PMID: 34958208
PubChem CID163196279 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061435/BDB061435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061435/BDB061435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061435/BDB061435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061435/BDB061435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061435/BDB061435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50583189 IC50 393 nM Moderate DOI: 10.1021/acs.jmedchem.1c02019
PMID: 34958208 		1