Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50032501 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50330247
(6,6',7,7'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimet...)Show SMILES CC(C)=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=C(C)C)c4c(O)c3=C)c(=C)c(O)c12 |(3.81,-6.1,;2.48,-6.86,;1.15,-6.08,;2.46,-8.4,;3.8,-9.19,;5.14,-8.43,;3.78,-10.73,;5.1,-11.52,;2.43,-11.49,;1.11,-10.71,;-.21,-11.46,;-.21,-13,;-1.54,-10.69,;-2.88,-11.46,;-4.22,-10.68,;-4.22,-9.14,;-5.55,-11.46,;-6.89,-10.68,;-8.22,-11.46,;-9.55,-10.69,;-8.22,-13.01,;-9.55,-13.78,;-6.89,-13.78,;-6.89,-15.31,;-8.22,-16.08,;-5.56,-16.08,;-5.55,-13.01,;-4.21,-13.77,;-4.21,-15.31,;-2.87,-13,;-1.54,-13.77,;-1.55,-9.16,;-2.88,-8.39,;-.21,-8.39,;-.2,-6.85,;1.13,-9.16,)| Show InChI InChI=1S/C28H26O8/c1-9(2)17-21-13(7-15(29)27(17)35)25(33)19(11(5)23(21)31)20-12(6)24(32)22-14(26(20)34)8-16(30)28(36)18(22)10(3)4/h7-8,29-36H,5-6H2,1-4H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity Bcl-xL by isothermal titration calorimetry assay |
J Med Chem 53: 8000-11 (2010)
Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50330250
(5,5'-Dibenzyl-6,6',7,7'-tetrahydroxy-3,3'-dimethyl...)Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O |w:35.39,17.17,(-7.42,-40.72,;-6.09,-41.48,;-4.75,-40.7,;-3.41,-41.48,;-2.08,-40.7,;-2.09,-39.16,;-.74,-41.48,;.59,-40.71,;1.93,-41.49,;1.92,-43.03,;3.25,-40.73,;4.57,-41.51,;5.92,-40.76,;7.24,-41.54,;5.93,-39.21,;7.28,-38.45,;4.6,-38.42,;4.61,-36.88,;5.95,-36.12,;7.28,-36.91,;8.61,-36.15,;8.63,-34.61,;7.29,-33.83,;5.96,-34.6,;3.26,-39.18,;1.93,-38.41,;1.94,-36.87,;.59,-39.18,;-.74,-38.41,;-.74,-43.03,;.6,-43.8,;-2.08,-43.8,;-2.08,-45.34,;-3.41,-43.03,;-4.75,-43.8,;-4.76,-45.34,;-6.09,-46.11,;-7.42,-45.33,;-8.75,-46.1,;-8.76,-47.64,;-7.41,-48.41,;-6.08,-47.64,;-6.09,-43.03,;-7.42,-43.8,)| Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-16,37-44H,1-2H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 450 | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity Bcl-xL by isothermal titration calorimetry assay |
J Med Chem 53: 8000-11 (2010)
Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50330249
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(4-me...)Show SMILES Cc1ccc(CC=c2c(O)c(O)cc3c(O)c(-c4c(O)c5cc(O)c(O)c(=CCc6ccc(C)cc6)c5c(O)c4=C)c(=C)c(O)c23)cc1 |w:27.27,6.5,(2.55,-7.81,;2.53,-9.35,;3.86,-10.13,;3.85,-11.67,;2.51,-12.42,;2.49,-13.96,;1.15,-14.72,;1.14,-16.26,;2.47,-17.05,;3.81,-16.3,;2.46,-18.6,;3.78,-19.38,;1.11,-19.35,;-.21,-18.57,;-1.54,-19.33,;-1.54,-20.87,;-2.87,-18.56,;-4.2,-19.32,;-5.55,-18.54,;-5.55,-17.01,;-6.88,-19.33,;-8.22,-18.55,;-9.56,-19.33,;-10.89,-18.56,;-9.56,-20.87,;-10.89,-21.64,;-8.22,-21.64,;-8.22,-23.18,;-9.56,-23.95,;-9.56,-25.49,;-10.9,-26.25,;-10.9,-27.79,;-9.57,-28.56,;-9.57,-30.1,;-8.23,-27.79,;-8.23,-26.25,;-6.88,-20.87,;-5.54,-21.64,;-5.54,-23.18,;-4.2,-20.87,;-2.87,-21.64,;-2.87,-17.02,;-4.21,-16.25,;-1.53,-16.25,;-1.53,-14.71,;-.2,-17.03,;1.18,-11.65,;1.19,-10.11,)| Show InChI InChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)13-15-25-33-27(17-29(41)37(25)45)39(47)31(21(3)35(33)43)32-22(4)36(44)34-26(16-14-24-11-7-20(2)8-12-24)38(46)30(42)18-28(34)40(32)48/h5-12,15-18,41-48H,3-4,13-14H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity Bcl-xL by isothermal titration calorimetry assay |
J Med Chem 53: 8000-11 (2010)
Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50330248
(6,6',7,7'-Tetrahydroxy-5,5'-diisobutyl-3,3'-dimeth...)Show SMILES CC(C)C=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CC(C)C)c4c(O)c3=C)c(=C)c(O)c12 |w:3.2,24.24,(18.99,-45.93,;18.99,-44.39,;17.66,-43.62,;20.32,-43.62,;20.33,-42.08,;18.99,-41.31,;17.66,-42.08,;18.99,-39.76,;17.66,-39,;20.33,-38.98,;21.67,-39.76,;23,-38.98,;23,-37.44,;24.34,-39.76,;25.68,-38.99,;27.01,-39.77,;27.01,-41.31,;28.33,-39.01,;29.66,-39.79,;31.01,-39.04,;32.33,-39.82,;31.02,-37.49,;32.36,-36.73,;29.69,-36.7,;29.7,-35.16,;31.04,-34.4,;31.05,-32.86,;32.37,-35.18,;28.35,-37.46,;27.01,-36.69,;27.02,-35.15,;25.67,-37.46,;24.34,-36.69,;24.35,-41.31,;25.68,-42.08,;23,-42.08,;23,-43.62,;21.67,-41.31,)| Show InChI InChI=1S/C30H30O8/c1-11(2)7-15-23-17(9-19(31)27(15)35)29(37)21(13(5)25(23)33)22-14(6)26(34)24-16(8-12(3)4)28(36)20(32)10-18(24)30(22)38/h7-12,31-38H,5-6H2,1-4H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity Bcl-xL by isothermal titration calorimetry assay |
J Med Chem 53: 8000-11 (2010)
Article DOI: 10.1021/jm100746q
BindingDB Entry DOI: 10.7270/Q22N52H7 |
More data for this
Ligand-Target Pair | |
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