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Adagrasib

E3L059872
Internal ID: BDB059872
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059872/BDB059872.sdf
Basic Properties
Compound ID
E3L059872
Internal ID
BDB059872
Molecular formula
C32H35ClFN7O2
Molecular weight
604.130000
Exact mass
603.252479
XLogP
4.7330
TPSA
88.8300
HBA / HBD
8 / 0
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
PEMUGDMSUDYLHU-ZEQRLZLVSA-N
SMILES
C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
Aliases
BDBM50539763 (preferred) Adagrasib (source_name) BDBM50539763 (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:BDBM50539763 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539763 Open - 10.7270/Q2DF6W53 PMID: 36561076
PubChem CID138611145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059872/BDB059872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059872/BDB059872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059872/BDB059872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059872/BDB059872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059872/BDB059872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50539763 IC50 1.3 nM Very high DOI: 10.7270/Q2DF6W53
PMID: 36561076 		1