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PDB code 4HW3

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Induced myeloid leukemia cell differentiation protein Mcl-1

  (152/152 = 100%)
(Homo sapiens (Human))
BDBM50424727
PNG
(CHEMBL2314173 | US10093640, Example 2)
Show SMILES Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl
Show InChI InChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23)
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Article
PubMed
320n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence p...


J Med Chem 56: 15-30 (2013)


Article DOI: 10.1021/jm301448p
BindingDB Entry DOI: 10.7270/Q29G5P46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1

  (152/152 = 100%)
(Homo sapiens (Human))
BDBM50424727
PNG
(CHEMBL2314173 | US10093640, Example 2)
Show SMILES Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl
Show InChI InChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23)
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US Patent
n/an/a 320n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1

  (152/152 = 100%)
(Homo sapiens (Human))
BDBM50424727
PNG
(CHEMBL2314173 | US10093640, Example 2)
Show SMILES Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl
Show InChI InChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23)
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
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UniChem

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PDB
US Patent
n/an/a 400n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output