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BDBM50553495

E3L060422
Internal ID: BDB060422
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB060422/BDB060422.sdf
Basic Properties
Compound ID
E3L060422
Internal ID
BDB060422
Molecular formula
C27H37ClN6O2
Molecular weight
513.086000
Exact mass
512.266652
XLogP
4.8769
TPSA
104.1200
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XWQVQSXLXAXOPJ-ACRUOGEOSA-N
SMILES
COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
Aliases
BDBM50553495 (preferred) BDBM50553495 (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:BDBM50553495 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50553495 Open - 10.1021/acs.jmedchem.0c00744 PMID: 32866383
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060422/BDB060422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060422/BDB060422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060422/BDB060422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060422/BDB060422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060422/BDB060422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50553495 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.0c00744
PMID: 32866383 		1