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Zotiraciclib

E3L054071
Internal ID: BDB054071
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB054071/BDB054071.sdf
Basic Properties
Compound ID
E3L054071
Internal ID
BDB054071
Molecular formula
C23H24N4O
Molecular weight
372.472000
Exact mass
372.195011
XLogP
4.6577
TPSA
50.2800
HBA / HBD
5 / 1
Rotatable bonds
0
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
VXBAJLGYBMTJCY-NSCUHMNNSA-N
SMILES
CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
Aliases
BDBM50363196 (preferred) Zotiraciclib (source_name) BDBM50363196 (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:BDBM50363196 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50363196 Open - 10.1021/acs.jmedchem.6b00150; 10.1021/acs.jmedchem.8b01469 PMID: 27171036; 30543440
PubChem CID16739650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054071/BDB054071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054071/BDB054071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054071/BDB054071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054071/BDB054071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054071/BDB054071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50363196 IC50 37 nM High DOI: 10.1021/acs.jmedchem.8b01469
PMID: 30543440 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50363196 IC50 3 nM Very high DOI: 10.1021/acs.jmedchem.6b00150
PMID: 27171036 		1