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US20230295130, Example T-41

E3L030881
Internal ID: BDB030881
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB030881/BDB030881.sdf
Basic Properties
Compound ID
E3L030881
Internal ID
BDB030881
Molecular formula
C22H24BrF3N6O2
Molecular weight
541.372000
Exact mass
540.109621
XLogP
4.7831
TPSA
84.3100
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
KDMWJFUIMNXUPH-LBPRGKRZSA-N
SMILES
COC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(C)c2c1Br
Aliases
BDBM619417 (preferred) US20230295130, Example T-41 (source_name) BDBM619417 (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:BDBM619417 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619417 Open - 10.7270/Q2TB1C2B
PubChem CID169428882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(C)c2c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030881/BDB030881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030881/BDB030881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030881/BDB030881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030881/BDB030881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030881/BDB030881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619417 IC50 275 nM Moderate DOI: 10.7270/Q2TB1C2B 1