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Cdk7/12-IN-1

E3L043029
Internal ID: BDB043029
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043029/BDB043029.sdf
Basic Properties
Compound ID
E3L043029
Internal ID
BDB043029
Molecular formula
C25H34N8O
Molecular weight
462.602000
Exact mass
462.285558
XLogP
3.1116
TPSA
103.8100
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
IHXKZRXUGKSPTO-NQIIRXRSSA-N
SMILES
Cc1ccn2c(CNc3cc(NC[C@H]4CCNC[C@@H]4O)nc4c(C(C)C)cnn34)c(C)nc2c1
Aliases
BDBM788158 (preferred) Cdk7/12-IN-1 (source_name) BDBM788158 (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:BDBM788158 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788158 Open - 10.7270/Q2BC44B5
PubChem CID156525415 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccn2c(CNc3cc(NC[C@H]4CCNC[C@@H]4O)nc4c(C(C)C)cnn34)c(C)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043029/BDB043029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043029/BDB043029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043029/BDB043029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043029/BDB043029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043029/BDB043029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788158 IC50 3 nM Very high DOI: 10.7270/Q2BC44B5 1