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Alvocidib

E3L000052
Internal ID: BDB000052
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with P51948 Dock with Q13233 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB000052/BDB000052.sdf
Basic Properties
Compound ID
E3L000052
Internal ID
BDB000052
Molecular formula
C21H20ClNO5
Molecular weight
401.846000
Exact mass
401.103000
XLogP
3.3046
TPSA
94.1400
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 514.00000000 nM
8 activity record(s) imported
InChIKey
BIIVYFLTOXDAOV-YVEFUNNKSA-N
SMILES
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
Aliases
BDBM5655 (preferred) Alvocidib (source_name) BDBM5655 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5655 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5655 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5655 medium
; target=Interleukin-1 receptor-associated kinase 1
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5655 medium
; target=Cyclin-H
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5655 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5655 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM5655 Open - 10.1038/nbt.1990; 10.1038/nbt1358; 10.1021/acs.jmedchem.6b00150 PMID: 22037378; 18183025; 27171036
PubChem CID5287969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000052/BDB000052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000052/BDB000052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000052/BDB000052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000052/BDB000052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000052/BDB000052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM5655 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM5655 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM5655 IC50 514 nM Moderate DOI: 10.1021/acs.jmedchem.6b00150
PMID: 27171036 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM5655 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM5655 Kd 540 nM Moderate DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM5655 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM5655 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM5655 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1