< Back to small molecule database

BDBM50582731

E3L061429
Internal ID: BDB061429
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB061429/BDB061429.sdf
Basic Properties
Compound ID
E3L061429
Internal ID
BDB061429
Molecular formula
C21H27N9O
Molecular weight
421.509000
Exact mass
421.233856
XLogP
2.6208
TPSA
122.8400
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 840.00000000 nM
1 activity record(s) imported
InChIKey
QSDVZPULRUJSBC-OCCSQVGLSA-N
SMILES
Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@H]1CCOC1
Aliases
BDBM50582731 (preferred) 4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (source_name) BDBM50582731 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50582731 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582731 Open - 10.1021/acs.jmedchem.1c00720 PMID: 34184879
PubChem CID155928388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@H]1CCOC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061429/BDB061429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061429/BDB061429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061429/BDB061429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061429/BDB061429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061429/BDB061429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50582731 IC50 840 nM Moderate DOI: 10.1021/acs.jmedchem.1c00720
PMID: 34184879 		1