Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50039139 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 |
|---|
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50316672
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:1.0,wD:30.32,(19.56,-.32,;20.34,-1.65,;21.88,-1.63,;22.64,-.3,;24.18,-.29,;24.96,-1.61,;24.94,1.05,;24.16,2.37,;22.62,2.36,;24.91,3.71,;24.13,5.04,;26.46,3.73,;27.24,2.4,;28.76,2.41,;29.52,3.75,;29.54,1.1,;28.79,-.25,;29.56,-1.58,;27.25,-.26,;26.48,1.07,;31.08,1.1,;31.86,-.23,;31.1,-1.56,;33.4,-.21,;34.16,1.14,;35.7,1.15,;36.49,-.17,;35.73,-1.51,;38.03,-.15,;38.81,-1.47,;40.35,-1.45,;41.11,-.11,;41.14,-2.78,;40.38,-4.11,;41.17,-5.44,;42.71,-5.42,;43.46,-4.07,;42.68,-2.75,;36.45,2.5,;37.99,2.53,;35.65,3.83,;36.4,5.18,;34.12,3.8,;33.37,2.47,;31.83,2.44,;31.05,3.76,;19.58,-2.99,;18.04,-3,;17.27,-4.33,;18.05,-5.67,;19.59,-5.66,;20.36,-4.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Mcl-1 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50316672
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:1.0,wD:30.32,(19.56,-.32,;20.34,-1.65,;21.88,-1.63,;22.64,-.3,;24.18,-.29,;24.96,-1.61,;24.94,1.05,;24.16,2.37,;22.62,2.36,;24.91,3.71,;24.13,5.04,;26.46,3.73,;27.24,2.4,;28.76,2.41,;29.52,3.75,;29.54,1.1,;28.79,-.25,;29.56,-1.58,;27.25,-.26,;26.48,1.07,;31.08,1.1,;31.86,-.23,;31.1,-1.56,;33.4,-.21,;34.16,1.14,;35.7,1.15,;36.49,-.17,;35.73,-1.51,;38.03,-.15,;38.81,-1.47,;40.35,-1.45,;41.11,-.11,;41.14,-2.78,;40.38,-4.11,;41.17,-5.44,;42.71,-5.42,;43.46,-4.07,;42.68,-2.75,;36.45,2.5,;37.99,2.53,;35.65,3.83,;36.4,5.18,;34.12,3.8,;33.37,2.47,;31.83,2.44,;31.05,3.76,;19.58,-2.99,;18.04,-3,;17.27,-4.33,;18.05,-5.67,;19.59,-5.66,;20.36,-4.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Mcl-1 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50316671
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:30.32,wD:1.0,(20.84,-14.32,;21.62,-15.64,;23.16,-15.63,;23.92,-14.29,;25.46,-14.28,;26.24,-15.61,;26.22,-12.94,;25.44,-11.62,;23.9,-11.64,;26.19,-10.28,;25.41,-8.96,;27.74,-10.27,;28.52,-11.6,;30.05,-11.59,;30.8,-10.25,;30.82,-12.9,;30.06,-14.24,;30.84,-15.57,;28.53,-14.25,;27.76,-12.93,;32.36,-12.89,;33.14,-14.22,;32.38,-15.56,;34.68,-14.21,;35.44,-12.86,;36.98,-12.84,;37.77,-14.16,;37.01,-15.51,;39.31,-14.14,;40.09,-15.47,;41.63,-15.45,;42.39,-14.1,;42.42,-16.77,;41.66,-18.11,;42.45,-19.43,;43.99,-19.42,;44.74,-18.06,;43.95,-16.74,;37.73,-11.49,;39.27,-11.47,;36.94,-10.16,;37.68,-8.82,;35.4,-10.19,;34.65,-11.53,;33.11,-11.55,;32.33,-10.23,;20.86,-16.98,;19.32,-16.99,;18.56,-18.33,;19.33,-19.67,;20.87,-19.66,;21.64,-18.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Mcl-1 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50316671
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:30.32,wD:1.0,(20.84,-14.32,;21.62,-15.64,;23.16,-15.63,;23.92,-14.29,;25.46,-14.28,;26.24,-15.61,;26.22,-12.94,;25.44,-11.62,;23.9,-11.64,;26.19,-10.28,;25.41,-8.96,;27.74,-10.27,;28.52,-11.6,;30.05,-11.59,;30.8,-10.25,;30.82,-12.9,;30.06,-14.24,;30.84,-15.57,;28.53,-14.25,;27.76,-12.93,;32.36,-12.89,;33.14,-14.22,;32.38,-15.56,;34.68,-14.21,;35.44,-12.86,;36.98,-12.84,;37.77,-14.16,;37.01,-15.51,;39.31,-14.14,;40.09,-15.47,;41.63,-15.45,;42.39,-14.1,;42.42,-16.77,;41.66,-18.11,;42.45,-19.43,;43.99,-19.42,;44.74,-18.06,;43.95,-16.74,;37.73,-11.49,;39.27,-11.47,;36.94,-10.16,;37.68,-8.82,;35.4,-10.19,;34.65,-11.53,;33.11,-11.55,;32.33,-10.23,;20.86,-16.98,;19.32,-16.99,;18.56,-18.33,;19.33,-19.67,;20.87,-19.66,;21.64,-18.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Mcl-1 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM23223
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)| Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
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CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM23223
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)| Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM31810
(Apogossypol derivative, 8r)Show SMILES CC(CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |(5.7,12.78,;4.37,13.55,;3.04,12.78,;3.04,11.24,;1.7,10.47,;.37,11.24,;1.7,8.93,;3.04,8.16,;4.37,8.93,;3.04,6.62,;4.37,5.85,;1.7,5.85,;.37,6.62,;-.97,5.85,;-.97,4.31,;-2.3,6.62,;-2.3,8.16,;-3.63,8.93,;-.97,8.93,;.37,8.16,;-3.63,5.84,;-3.63,4.3,;-2.3,3.53,;-4.97,3.53,;-6.3,4.3,;-7.63,3.53,;-7.63,1.99,;-8.97,1.22,;-6.3,1.23,;-6.3,-.31,;-4.97,-1.08,;-3.63,-.31,;-4.97,-2.62,;-6.3,-3.39,;-6.3,-4.93,;-4.97,-5.71,;-3.63,-4.93,;-3.63,-3.39,;-8.97,4.3,;-10.3,3.53,;-8.97,5.84,;-10.3,6.62,;-7.63,6.61,;-6.3,5.84,;-4.97,6.61,;-4.97,8.15,;4.37,15.09,;3.04,15.86,;3.04,17.4,;4.37,18.17,;5.7,17.4,;5.7,15.86,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Mcl-1 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM31810
(Apogossypol derivative, 8r)Show SMILES CC(CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |(5.7,12.78,;4.37,13.55,;3.04,12.78,;3.04,11.24,;1.7,10.47,;.37,11.24,;1.7,8.93,;3.04,8.16,;4.37,8.93,;3.04,6.62,;4.37,5.85,;1.7,5.85,;.37,6.62,;-.97,5.85,;-.97,4.31,;-2.3,6.62,;-2.3,8.16,;-3.63,8.93,;-.97,8.93,;.37,8.16,;-3.63,5.84,;-3.63,4.3,;-2.3,3.53,;-4.97,3.53,;-6.3,4.3,;-7.63,3.53,;-7.63,1.99,;-8.97,1.22,;-6.3,1.23,;-6.3,-.31,;-4.97,-1.08,;-3.63,-.31,;-4.97,-2.62,;-6.3,-3.39,;-6.3,-4.93,;-4.97,-5.71,;-3.63,-4.93,;-3.63,-3.39,;-8.97,4.3,;-10.3,3.53,;-8.97,5.84,;-10.3,6.62,;-7.63,6.61,;-6.3,5.84,;-4.97,6.61,;-4.97,8.15,;4.37,15.09,;3.04,15.86,;3.04,17.4,;4.37,18.17,;5.7,17.4,;5.7,15.86,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 390 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-XL after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-related protein A1
(Homo sapiens (Human)) | BDBM31810
(Apogossypol derivative, 8r)Show SMILES CC(CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |(5.7,12.78,;4.37,13.55,;3.04,12.78,;3.04,11.24,;1.7,10.47,;.37,11.24,;1.7,8.93,;3.04,8.16,;4.37,8.93,;3.04,6.62,;4.37,5.85,;1.7,5.85,;.37,6.62,;-.97,5.85,;-.97,4.31,;-2.3,6.62,;-2.3,8.16,;-3.63,8.93,;-.97,8.93,;.37,8.16,;-3.63,5.84,;-3.63,4.3,;-2.3,3.53,;-4.97,3.53,;-6.3,4.3,;-7.63,3.53,;-7.63,1.99,;-8.97,1.22,;-6.3,1.23,;-6.3,-.31,;-4.97,-1.08,;-3.63,-.31,;-4.97,-2.62,;-6.3,-3.39,;-6.3,-4.93,;-4.97,-5.71,;-3.63,-4.93,;-3.63,-3.39,;-8.97,4.3,;-10.3,3.53,;-8.97,5.84,;-10.3,6.62,;-7.63,6.61,;-6.3,5.84,;-4.97,6.61,;-4.97,8.15,;4.37,15.09,;3.04,15.86,;3.04,17.4,;4.37,18.17,;5.7,17.4,;5.7,15.86,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| n/a | n/a | 420 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bfl-1 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50316671
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:30.32,wD:1.0,(20.84,-14.32,;21.62,-15.64,;23.16,-15.63,;23.92,-14.29,;25.46,-14.28,;26.24,-15.61,;26.22,-12.94,;25.44,-11.62,;23.9,-11.64,;26.19,-10.28,;25.41,-8.96,;27.74,-10.27,;28.52,-11.6,;30.05,-11.59,;30.8,-10.25,;30.82,-12.9,;30.06,-14.24,;30.84,-15.57,;28.53,-14.25,;27.76,-12.93,;32.36,-12.89,;33.14,-14.22,;32.38,-15.56,;34.68,-14.21,;35.44,-12.86,;36.98,-12.84,;37.77,-14.16,;37.01,-15.51,;39.31,-14.14,;40.09,-15.47,;41.63,-15.45,;42.39,-14.1,;42.42,-16.77,;41.66,-18.11,;42.45,-19.43,;43.99,-19.42,;44.74,-18.06,;43.95,-16.74,;37.73,-11.49,;39.27,-11.47,;36.94,-10.16,;37.68,-8.82,;35.4,-10.19,;34.65,-11.53,;33.11,-11.55,;32.33,-10.23,;20.86,-16.98,;19.32,-16.99,;18.56,-18.33,;19.33,-19.67,;20.87,-19.66,;21.64,-18.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| n/a | n/a | 430 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50316671
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:30.32,wD:1.0,(20.84,-14.32,;21.62,-15.64,;23.16,-15.63,;23.92,-14.29,;25.46,-14.28,;26.24,-15.61,;26.22,-12.94,;25.44,-11.62,;23.9,-11.64,;26.19,-10.28,;25.41,-8.96,;27.74,-10.27,;28.52,-11.6,;30.05,-11.59,;30.8,-10.25,;30.82,-12.9,;30.06,-14.24,;30.84,-15.57,;28.53,-14.25,;27.76,-12.93,;32.36,-12.89,;33.14,-14.22,;32.38,-15.56,;34.68,-14.21,;35.44,-12.86,;36.98,-12.84,;37.77,-14.16,;37.01,-15.51,;39.31,-14.14,;40.09,-15.47,;41.63,-15.45,;42.39,-14.1,;42.42,-16.77,;41.66,-18.11,;42.45,-19.43,;43.99,-19.42,;44.74,-18.06,;43.95,-16.74,;37.73,-11.49,;39.27,-11.47,;36.94,-10.16,;37.68,-8.82,;35.4,-10.19,;34.65,-11.53,;33.11,-11.55,;32.33,-10.23,;20.86,-16.98,;19.32,-16.99,;18.56,-18.33,;19.33,-19.67,;20.87,-19.66,;21.64,-18.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| n/a | n/a | 430 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM23223
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)| Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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CHEMBL
MCE
KEGG
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PDB
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PubMed
| n/a | n/a | 540 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-XL after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM23223
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)| Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem
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| Article
PubMed
| n/a | n/a | 540 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-XL after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-related protein A1
(Homo sapiens (Human)) | BDBM50316672
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:1.0,wD:30.32,(19.56,-.32,;20.34,-1.65,;21.88,-1.63,;22.64,-.3,;24.18,-.29,;24.96,-1.61,;24.94,1.05,;24.16,2.37,;22.62,2.36,;24.91,3.71,;24.13,5.04,;26.46,3.73,;27.24,2.4,;28.76,2.41,;29.52,3.75,;29.54,1.1,;28.79,-.25,;29.56,-1.58,;27.25,-.26,;26.48,1.07,;31.08,1.1,;31.86,-.23,;31.1,-1.56,;33.4,-.21,;34.16,1.14,;35.7,1.15,;36.49,-.17,;35.73,-1.51,;38.03,-.15,;38.81,-1.47,;40.35,-1.45,;41.11,-.11,;41.14,-2.78,;40.38,-4.11,;41.17,-5.44,;42.71,-5.42,;43.46,-4.07,;42.68,-2.75,;36.45,2.5,;37.99,2.53,;35.65,3.83,;36.4,5.18,;34.12,3.8,;33.37,2.47,;31.83,2.44,;31.05,3.76,;19.58,-2.99,;18.04,-3,;17.27,-4.33,;18.05,-5.67,;19.59,-5.66,;20.36,-4.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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MCE
PC cid
PC sid
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PubMed
| n/a | n/a | 620 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bfl-1 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-related protein A1
(Homo sapiens (Human)) | BDBM50316672
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:1.0,wD:30.32,(19.56,-.32,;20.34,-1.65,;21.88,-1.63,;22.64,-.3,;24.18,-.29,;24.96,-1.61,;24.94,1.05,;24.16,2.37,;22.62,2.36,;24.91,3.71,;24.13,5.04,;26.46,3.73,;27.24,2.4,;28.76,2.41,;29.52,3.75,;29.54,1.1,;28.79,-.25,;29.56,-1.58,;27.25,-.26,;26.48,1.07,;31.08,1.1,;31.86,-.23,;31.1,-1.56,;33.4,-.21,;34.16,1.14,;35.7,1.15,;36.49,-.17,;35.73,-1.51,;38.03,-.15,;38.81,-1.47,;40.35,-1.45,;41.11,-.11,;41.14,-2.78,;40.38,-4.11,;41.17,-5.44,;42.71,-5.42,;43.46,-4.07,;42.68,-2.75,;36.45,2.5,;37.99,2.53,;35.65,3.83,;36.4,5.18,;34.12,3.8,;33.37,2.47,;31.83,2.44,;31.05,3.76,;19.58,-2.99,;18.04,-3,;17.27,-4.33,;18.05,-5.67,;19.59,-5.66,;20.36,-4.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 620 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bfl-1 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50316671
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:30.32,wD:1.0,(20.84,-14.32,;21.62,-15.64,;23.16,-15.63,;23.92,-14.29,;25.46,-14.28,;26.24,-15.61,;26.22,-12.94,;25.44,-11.62,;23.9,-11.64,;26.19,-10.28,;25.41,-8.96,;27.74,-10.27,;28.52,-11.6,;30.05,-11.59,;30.8,-10.25,;30.82,-12.9,;30.06,-14.24,;30.84,-15.57,;28.53,-14.25,;27.76,-12.93,;32.36,-12.89,;33.14,-14.22,;32.38,-15.56,;34.68,-14.21,;35.44,-12.86,;36.98,-12.84,;37.77,-14.16,;37.01,-15.51,;39.31,-14.14,;40.09,-15.47,;41.63,-15.45,;42.39,-14.1,;42.42,-16.77,;41.66,-18.11,;42.45,-19.43,;43.99,-19.42,;44.74,-18.06,;43.95,-16.74,;37.73,-11.49,;39.27,-11.47,;36.94,-10.16,;37.68,-8.82,;35.4,-10.19,;34.65,-11.53,;33.11,-11.55,;32.33,-10.23,;20.86,-16.98,;19.32,-16.99,;18.56,-18.33,;19.33,-19.67,;20.87,-19.66,;21.64,-18.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 650 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-XL after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM31810
(Apogossypol derivative, 8r)Show SMILES CC(CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |(5.7,12.78,;4.37,13.55,;3.04,12.78,;3.04,11.24,;1.7,10.47,;.37,11.24,;1.7,8.93,;3.04,8.16,;4.37,8.93,;3.04,6.62,;4.37,5.85,;1.7,5.85,;.37,6.62,;-.97,5.85,;-.97,4.31,;-2.3,6.62,;-2.3,8.16,;-3.63,8.93,;-.97,8.93,;.37,8.16,;-3.63,5.84,;-3.63,4.3,;-2.3,3.53,;-4.97,3.53,;-6.3,4.3,;-7.63,3.53,;-7.63,1.99,;-8.97,1.22,;-6.3,1.23,;-6.3,-.31,;-4.97,-1.08,;-3.63,-.31,;-4.97,-2.62,;-6.3,-3.39,;-6.3,-4.93,;-4.97,-5.71,;-3.63,-4.93,;-3.63,-3.39,;-8.97,4.3,;-10.3,3.53,;-8.97,5.84,;-10.3,6.62,;-7.63,6.61,;-6.3,5.84,;-4.97,6.61,;-4.97,8.15,;4.37,15.09,;3.04,15.86,;3.04,17.4,;4.37,18.17,;5.7,17.4,;5.7,15.86,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52) | PDB
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| n/a | n/a | 660 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50316672
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:1.0,wD:30.32,(19.56,-.32,;20.34,-1.65,;21.88,-1.63,;22.64,-.3,;24.18,-.29,;24.96,-1.61,;24.94,1.05,;24.16,2.37,;22.62,2.36,;24.91,3.71,;24.13,5.04,;26.46,3.73,;27.24,2.4,;28.76,2.41,;29.52,3.75,;29.54,1.1,;28.79,-.25,;29.56,-1.58,;27.25,-.26,;26.48,1.07,;31.08,1.1,;31.86,-.23,;31.1,-1.56,;33.4,-.21,;34.16,1.14,;35.7,1.15,;36.49,-.17,;35.73,-1.51,;38.03,-.15,;38.81,-1.47,;40.35,-1.45,;41.11,-.11,;41.14,-2.78,;40.38,-4.11,;41.17,-5.44,;42.71,-5.42,;43.46,-4.07,;42.68,-2.75,;36.45,2.5,;37.99,2.53,;35.65,3.83,;36.4,5.18,;34.12,3.8,;33.37,2.47,;31.83,2.44,;31.05,3.76,;19.58,-2.99,;18.04,-3,;17.27,-4.33,;18.05,-5.67,;19.59,-5.66,;20.36,-4.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| n/a | n/a | 680 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-XL after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-related protein A1
(Homo sapiens (Human)) | BDBM50316671
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:30.32,wD:1.0,(20.84,-14.32,;21.62,-15.64,;23.16,-15.63,;23.92,-14.29,;25.46,-14.28,;26.24,-15.61,;26.22,-12.94,;25.44,-11.62,;23.9,-11.64,;26.19,-10.28,;25.41,-8.96,;27.74,-10.27,;28.52,-11.6,;30.05,-11.59,;30.8,-10.25,;30.82,-12.9,;30.06,-14.24,;30.84,-15.57,;28.53,-14.25,;27.76,-12.93,;32.36,-12.89,;33.14,-14.22,;32.38,-15.56,;34.68,-14.21,;35.44,-12.86,;36.98,-12.84,;37.77,-14.16,;37.01,-15.51,;39.31,-14.14,;40.09,-15.47,;41.63,-15.45,;42.39,-14.1,;42.42,-16.77,;41.66,-18.11,;42.45,-19.43,;43.99,-19.42,;44.74,-18.06,;43.95,-16.74,;37.73,-11.49,;39.27,-11.47,;36.94,-10.16,;37.68,-8.82,;35.4,-10.19,;34.65,-11.53,;33.11,-11.55,;32.33,-10.23,;20.86,-16.98,;19.32,-16.99,;18.56,-18.33,;19.33,-19.67,;20.87,-19.66,;21.64,-18.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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PC sid
UniChem
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| n/a | n/a | 750 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bfl-1 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-related protein A1
(Homo sapiens (Human)) | BDBM50316671
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:30.32,wD:1.0,(20.84,-14.32,;21.62,-15.64,;23.16,-15.63,;23.92,-14.29,;25.46,-14.28,;26.24,-15.61,;26.22,-12.94,;25.44,-11.62,;23.9,-11.64,;26.19,-10.28,;25.41,-8.96,;27.74,-10.27,;28.52,-11.6,;30.05,-11.59,;30.8,-10.25,;30.82,-12.9,;30.06,-14.24,;30.84,-15.57,;28.53,-14.25,;27.76,-12.93,;32.36,-12.89,;33.14,-14.22,;32.38,-15.56,;34.68,-14.21,;35.44,-12.86,;36.98,-12.84,;37.77,-14.16,;37.01,-15.51,;39.31,-14.14,;40.09,-15.47,;41.63,-15.45,;42.39,-14.1,;42.42,-16.77,;41.66,-18.11,;42.45,-19.43,;43.99,-19.42,;44.74,-18.06,;43.95,-16.74,;37.73,-11.49,;39.27,-11.47,;36.94,-10.16,;37.68,-8.82,;35.4,-10.19,;34.65,-11.53,;33.11,-11.55,;32.33,-10.23,;20.86,-16.98,;19.32,-16.99,;18.56,-18.33,;19.33,-19.67,;20.87,-19.66,;21.64,-18.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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PC cid
PC sid
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PubMed
| n/a | n/a | 750 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bfl-1 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50316672
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:1.0,wD:30.32,(19.56,-.32,;20.34,-1.65,;21.88,-1.63,;22.64,-.3,;24.18,-.29,;24.96,-1.61,;24.94,1.05,;24.16,2.37,;22.62,2.36,;24.91,3.71,;24.13,5.04,;26.46,3.73,;27.24,2.4,;28.76,2.41,;29.52,3.75,;29.54,1.1,;28.79,-.25,;29.56,-1.58,;27.25,-.26,;26.48,1.07,;31.08,1.1,;31.86,-.23,;31.1,-1.56,;33.4,-.21,;34.16,1.14,;35.7,1.15,;36.49,-.17,;35.73,-1.51,;38.03,-.15,;38.81,-1.47,;40.35,-1.45,;41.11,-.11,;41.14,-2.78,;40.38,-4.11,;41.17,-5.44,;42.71,-5.42,;43.46,-4.07,;42.68,-2.75,;36.45,2.5,;37.99,2.53,;35.65,3.83,;36.4,5.18,;34.12,3.8,;33.37,2.47,;31.83,2.44,;31.05,3.76,;19.58,-2.99,;18.04,-3,;17.27,-4.33,;18.05,-5.67,;19.59,-5.66,;20.36,-4.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1 | PDB
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| n/a | n/a | 1.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50316672
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:1.0,wD:30.32,(19.56,-.32,;20.34,-1.65,;21.88,-1.63,;22.64,-.3,;24.18,-.29,;24.96,-1.61,;24.94,1.05,;24.16,2.37,;22.62,2.36,;24.91,3.71,;24.13,5.04,;26.46,3.73,;27.24,2.4,;28.76,2.41,;29.52,3.75,;29.54,1.1,;28.79,-.25,;29.56,-1.58,;27.25,-.26,;26.48,1.07,;31.08,1.1,;31.86,-.23,;31.1,-1.56,;33.4,-.21,;34.16,1.14,;35.7,1.15,;36.49,-.17,;35.73,-1.51,;38.03,-.15,;38.81,-1.47,;40.35,-1.45,;41.11,-.11,;41.14,-2.78,;40.38,-4.11,;41.17,-5.44,;42.71,-5.42,;43.46,-4.07,;42.68,-2.75,;36.45,2.5,;37.99,2.53,;35.65,3.83,;36.4,5.18,;34.12,3.8,;33.37,2.47,;31.83,2.44,;31.05,3.76,;19.58,-2.99,;18.04,-3,;17.27,-4.33,;18.05,-5.67,;19.59,-5.66,;20.36,-4.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1 | PDB
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| n/a | n/a | 1.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of FITC-labeled Bak BH3 peptide from Bcl-2 after 30 mins by fluorescence polarization assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50316672
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:1.0,wD:30.32,(19.56,-.32,;20.34,-1.65,;21.88,-1.63,;22.64,-.3,;24.18,-.29,;24.96,-1.61,;24.94,1.05,;24.16,2.37,;22.62,2.36,;24.91,3.71,;24.13,5.04,;26.46,3.73,;27.24,2.4,;28.76,2.41,;29.52,3.75,;29.54,1.1,;28.79,-.25,;29.56,-1.58,;27.25,-.26,;26.48,1.07,;31.08,1.1,;31.86,-.23,;31.1,-1.56,;33.4,-.21,;34.16,1.14,;35.7,1.15,;36.49,-.17,;35.73,-1.51,;38.03,-.15,;38.81,-1.47,;40.35,-1.45,;41.11,-.11,;41.14,-2.78,;40.38,-4.11,;41.17,-5.44,;42.71,-5.42,;43.46,-4.07,;42.68,-2.75,;36.45,2.5,;37.99,2.53,;35.65,3.83,;36.4,5.18,;34.12,3.8,;33.37,2.47,;31.83,2.44,;31.05,3.76,;19.58,-2.99,;18.04,-3,;17.27,-4.33,;18.05,-5.67,;19.59,-5.66,;20.36,-4.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| n/a | n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to Bcl-XL by isothermal titration calorimetric assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50316671
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:30.32,wD:1.0,(20.84,-14.32,;21.62,-15.64,;23.16,-15.63,;23.92,-14.29,;25.46,-14.28,;26.24,-15.61,;26.22,-12.94,;25.44,-11.62,;23.9,-11.64,;26.19,-10.28,;25.41,-8.96,;27.74,-10.27,;28.52,-11.6,;30.05,-11.59,;30.8,-10.25,;30.82,-12.9,;30.06,-14.24,;30.84,-15.57,;28.53,-14.25,;27.76,-12.93,;32.36,-12.89,;33.14,-14.22,;32.38,-15.56,;34.68,-14.21,;35.44,-12.86,;36.98,-12.84,;37.77,-14.16,;37.01,-15.51,;39.31,-14.14,;40.09,-15.47,;41.63,-15.45,;42.39,-14.1,;42.42,-16.77,;41.66,-18.11,;42.45,-19.43,;43.99,-19.42,;44.74,-18.06,;43.95,-16.74,;37.73,-11.49,;39.27,-11.47,;36.94,-10.16,;37.68,-8.82,;35.4,-10.19,;34.65,-11.53,;33.11,-11.55,;32.33,-10.23,;20.86,-16.98,;19.32,-16.99,;18.56,-18.33,;19.33,-19.67,;20.87,-19.66,;21.64,-18.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to Bcl-XL by isothermal titration calorimetric assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50316671
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:30.32,wD:1.0,(20.84,-14.32,;21.62,-15.64,;23.16,-15.63,;23.92,-14.29,;25.46,-14.28,;26.24,-15.61,;26.22,-12.94,;25.44,-11.62,;23.9,-11.64,;26.19,-10.28,;25.41,-8.96,;27.74,-10.27,;28.52,-11.6,;30.05,-11.59,;30.8,-10.25,;30.82,-12.9,;30.06,-14.24,;30.84,-15.57,;28.53,-14.25,;27.76,-12.93,;32.36,-12.89,;33.14,-14.22,;32.38,-15.56,;34.68,-14.21,;35.44,-12.86,;36.98,-12.84,;37.77,-14.16,;37.01,-15.51,;39.31,-14.14,;40.09,-15.47,;41.63,-15.45,;42.39,-14.1,;42.42,-16.77,;41.66,-18.11,;42.45,-19.43,;43.99,-19.42,;44.74,-18.06,;43.95,-16.74,;37.73,-11.49,;39.27,-11.47,;36.94,-10.16,;37.68,-8.82,;35.4,-10.19,;34.65,-11.53,;33.11,-11.55,;32.33,-10.23,;20.86,-16.98,;19.32,-16.99,;18.56,-18.33,;19.33,-19.67,;20.87,-19.66,;21.64,-18.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to Bcl-XL by isothermal titration calorimetric assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50316672
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1 |r,wU:1.0,wD:30.32,(19.56,-.32,;20.34,-1.65,;21.88,-1.63,;22.64,-.3,;24.18,-.29,;24.96,-1.61,;24.94,1.05,;24.16,2.37,;22.62,2.36,;24.91,3.71,;24.13,5.04,;26.46,3.73,;27.24,2.4,;28.76,2.41,;29.52,3.75,;29.54,1.1,;28.79,-.25,;29.56,-1.58,;27.25,-.26,;26.48,1.07,;31.08,1.1,;31.86,-.23,;31.1,-1.56,;33.4,-.21,;34.16,1.14,;35.7,1.15,;36.49,-.17,;35.73,-1.51,;38.03,-.15,;38.81,-1.47,;40.35,-1.45,;41.11,-.11,;41.14,-2.78,;40.38,-4.11,;41.17,-5.44,;42.71,-5.42,;43.46,-4.07,;42.68,-2.75,;36.45,2.5,;37.99,2.53,;35.65,3.83,;36.4,5.18,;34.12,3.8,;33.37,2.47,;31.83,2.44,;31.05,3.76,;19.58,-2.99,;18.04,-3,;17.27,-4.33,;18.05,-5.67,;19.59,-5.66,;20.36,-4.32,)| Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | n/a |
Sanford-Burnham Medical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to Bcl-XL by isothermal titration calorimetric assay |
J Med Chem 53: 4166-76 (2010)
Article DOI: 10.1021/jm1001265
BindingDB Entry DOI: 10.7270/Q2FF3T97 |
More data for this
Ligand-Target Pair | |
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