< Back to small molecule database

Tegtociclib

E3L020872
Internal ID: BDB020872
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB020872/BDB020872.sdf
Basic Properties
Compound ID
E3L020872
Internal ID
BDB020872
Molecular formula
C19H28N6O4
Molecular weight
404.471000
Exact mass
404.217203
XLogP
2.3126
TPSA
123.1600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
Ki unknown 177.00000000 nM
1 activity record(s) imported
InChIKey
MTNBRBDFNSGQKB-GXTWGEPZSA-N
SMILES
COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)n(C)n1
Aliases
BDBM498185 (preferred) Tegtociclib (source_name) BDBM498185 (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:BDBM498185 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498185 Open - 10.7270/Q22F7SJ2
PubChem CID154616422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020872/BDB020872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020872/BDB020872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020872/BDB020872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020872/BDB020872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020872/BDB020872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM498185 Ki 177 nM Moderate DOI: 10.7270/Q22F7SJ2 1