Found 1023 hits with Last Name = 'tang' and Initial = 'z' 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 |
|---|
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50162774
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) | PDB
UniProtKB/SwissProt
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| <0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of Bcl-2 (unknown origin) by TR-FRET assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB
MMDB
KEGG
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CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
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| DrugBank
Article
PubMed
| 0.0160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112953
BindingDB Entry DOI: 10.7270/Q2KW5M3J |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50519618
(CHEMBL4465718)Show SMILES [H][C@@]12CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc34)COc3ccc(cc13)C(=O)NS(=O)(=O)[C@H](C)CCCC[C@@H]2O |r| Show InChI InChI=1S/C31H39ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h9-10,12-13,15-16,20,23,25,28,35H,2-8,11,14,17-19H2,1H3,(H,33,36)/t20-,23+,25-,28+,31+/m1/s1 | PDB
MMDB
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KEGG
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| PC cid
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| PDB
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
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| Article
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| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
MMDB
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Reactome pathway
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| PDB
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| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244142
(CHEMBL4086356 | US10533010, Example I-240 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(cc2n(C)ccc12)C(O)=O |(28.45,-6,;26.98,-5.52,;26.5,-4.06,;24.96,-4.06,;24.05,-2.82,;24.49,-5.53,;23.03,-6.01,;25.74,-6.43,;25.75,-7.98,;24.42,-8.75,;23.09,-7.98,;24.42,-10.29,;25.75,-11.06,;27.08,-10.29,;28.56,-10.77,;29.04,-12.24,;30.54,-12.56,;31.02,-14.02,;32.52,-14.34,;33,-15.81,;34.5,-16.12,;34.98,-17.58,;36.49,-17.89,;33.95,-18.73,;34.43,-20.2,;32.44,-18.41,;31.41,-19.55,;31.97,-16.95,;29.47,-9.51,;31.03,-9.58,;31.64,-10.99,;32.05,-8.4,;31.76,-6.87,;30.39,-6.14,;28.97,-6.76,;28.56,-8.26,;27.08,-8.74,;33.53,-8.8,;34.61,-7.71,;36.09,-8.11,;36.5,-9.6,;35.4,-10.69,;35.48,-12.22,;36.77,-13.06,;34.05,-12.77,;33.08,-11.57,;33.92,-10.29,;37.18,-7.02,;36.78,-5.53,;38.67,-7.41,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49) | PDB
MMDB
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KEGG
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| PDB
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PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of His6-tagged MCL1 (unknown origin) incubated for 0.5 hrs by TR-FRET assay |
Eur J Med Chem 183: (2019)
Article DOI: 10.1016/j.ejmech.2019.111691
BindingDB Entry DOI: 10.7270/Q2BR8WGC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50304179
(CHEMBL4159388)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)C(CCCn3c12)c1cc(C(O)=O)c2ccn(C)c2c1 |(.79,-3.59,;2.26,-3.11,;2.73,-1.65,;4.27,-1.65,;5.18,-.4,;4.75,-3.11,;6.22,-3.59,;3.51,-4.02,;3.51,-5.56,;2.19,-6.34,;.85,-5.57,;2.19,-7.88,;3.51,-8.64,;4.85,-7.87,;6.31,-8.34,;7.07,-9.67,;6.3,-11,;7.06,-12.34,;6.28,-13.67,;7.04,-15.01,;8.58,-15.01,;9.34,-16.34,;10.88,-16.34,;8.57,-17.68,;9.33,-19.02,;7.02,-17.67,;6.24,-19,;6.26,-16.33,;7.21,-7.09,;8.75,-7.15,;9.36,-8.57,;9.76,-5.98,;9.46,-4.47,;8.11,-3.75,;6.7,-4.37,;6.3,-5.86,;4.84,-6.34,;11.24,-6.38,;12.32,-5.29,;13.81,-5.69,;14.9,-4.6,;16.39,-5.01,;14.51,-3.12,;14.21,-7.18,;15.58,-7.88,;15.34,-9.4,;13.82,-9.64,;13.13,-11.01,;13.12,-8.27,;11.64,-7.87,)| Show InChI InChI=1S/C40H40Cl2N4O4/c1-21-17-26(18-22(2)36(21)42)50-16-8-10-29-30-11-12-32(41)35(34-23(3)43-45(6)24(34)4)37(30)46-14-7-9-27(39(47)38(29)46)25-19-31(40(48)49)28-13-15-44(5)33(28)20-25/h11-13,15,17-20,27H,7-10,14,16H2,1-6H3,(H,48,49) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of His6 tagged MBP fused Mcl-1 (unknown origin) after 0.5 hrs by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50148863
(CHEMBL3769721 | US10533010, Example I-177 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc(c1)C(O)=O |(-2.97,6.8,;-1.74,6.82,;-.84,8.07,;.63,7.6,;1.62,8.33,;.63,6.06,;1.63,5.34,;-.82,5.6,;-1.28,4.13,;-2.78,3.79,;-3.62,4.7,;-3.29,2.24,;-2.24,1.12,;-.72,1.5,;.52,.64,;.55,-.9,;1.9,-1.64,;1.93,-3.18,;3.28,-3.93,;3.31,-5.47,;4.65,-6.22,;4.68,-7.76,;5.76,-8.35,;3.36,-8.55,;3.38,-9.78,;2.01,-7.8,;.96,-8.44,;1.99,-6.26,;1.74,1.56,;3.17,1,;3.26,-.23,;4.51,1.78,;4.73,3.25,;3.69,4.39,;2.14,4.29,;1.28,2.98,;-.24,2.98,;5.78,.92,;7.14,1.66,;8.45,.86,;8.42,-.68,;7.07,-1.42,;5.76,-.62,;7.04,-2.96,;8.09,-3.6,;5.96,-3.55,)| Show InChI InChI=1S/C36H36Cl2N4O4/c1-20-17-26(18-21(2)32(20)38)46-16-7-11-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-8-14-41(35(43)34(27)42)25-10-6-9-24(19-25)36(44)45/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,44,45) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of His6-tagged MCL1 (unknown origin) incubated for 0.5 hrs by TR-FRET assay |
Eur J Med Chem 183: (2019)
Article DOI: 10.1016/j.ejmech.2019.111691
BindingDB Entry DOI: 10.7270/Q2BR8WGC |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50510966
(CHEMBL4457559)Show SMILES Cc1n[nH]c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(=O)NCc1ccccc1 |(8.24,-21.23,;9.7,-21.7,;10.18,-23.17,;11.72,-23.17,;12.2,-21.7,;13.66,-21.22,;10.94,-20.79,;10.94,-19.25,;9.61,-18.48,;8.27,-19.25,;9.61,-16.94,;10.94,-16.17,;12.27,-16.93,;13.74,-16.45,;13.73,-14.9,;15.06,-14.12,;15.04,-12.58,;16.37,-11.8,;16.36,-10.26,;15.03,-9.52,;15.01,-7.98,;13.67,-7.22,;16.34,-7.19,;16.33,-5.65,;17.68,-7.95,;19.01,-7.17,;17.69,-9.49,;14.65,-17.69,;13.75,-18.94,;12.28,-18.48,;16.19,-17.68,;16.96,-16.34,;16.97,-19.01,;16.21,-20.35,;14.87,-21.11,;14.88,-19.57,;16.99,-21.68,;16.37,-23.09,;17.52,-24.12,;18.85,-23.34,;18.52,-21.83,;20.39,-23.33,;21.15,-22,;21.16,-24.66,;20.39,-26,;21.17,-27.33,;20.39,-28.66,;21.16,-29.99,;22.71,-29.99,;23.47,-28.65,;22.7,-27.32,)| Show InChI InChI=1S/C37H35Cl2N5O6S/c1-20-17-25(18-21(2)33(20)39)49-16-8-11-26-27-12-13-28(38)32(31-22(3)42-43-23(31)4)34(27)41-35(26)37(46)44-51(47,48)30-15-14-29(50-30)36(45)40-19-24-9-6-5-7-10-24/h5-7,9-10,12-15,17-18,41H,8,11,16,19H2,1-4H3,(H,40,45)(H,42,43)(H,44,46) | PDB
MMDB
NCI pathway
KEGG
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of MCL1 (unknown origin) |
Eur J Med Chem 183: (2019)
Article DOI: 10.1016/j.ejmech.2019.111691
BindingDB Entry DOI: 10.7270/Q2BR8WGC |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244142
(CHEMBL4086356 | US10533010, Example I-240 | US1120...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(cc2n(C)ccc12)C(O)=O |(28.45,-6,;26.98,-5.52,;26.5,-4.06,;24.96,-4.06,;24.05,-2.82,;24.49,-5.53,;23.03,-6.01,;25.74,-6.43,;25.75,-7.98,;24.42,-8.75,;23.09,-7.98,;24.42,-10.29,;25.75,-11.06,;27.08,-10.29,;28.56,-10.77,;29.04,-12.24,;30.54,-12.56,;31.02,-14.02,;32.52,-14.34,;33,-15.81,;34.5,-16.12,;34.98,-17.58,;36.49,-17.89,;33.95,-18.73,;34.43,-20.2,;32.44,-18.41,;31.41,-19.55,;31.97,-16.95,;29.47,-9.51,;31.03,-9.58,;31.64,-10.99,;32.05,-8.4,;31.76,-6.87,;30.39,-6.14,;28.97,-6.76,;28.56,-8.26,;27.08,-8.74,;33.53,-8.8,;34.61,-7.71,;36.09,-8.11,;36.5,-9.6,;35.4,-10.69,;35.48,-12.22,;36.77,-13.06,;34.05,-12.77,;33.08,-11.57,;33.92,-10.29,;37.18,-7.02,;36.78,-5.53,;38.67,-7.41,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49) | PDB
MMDB
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KEGG
UniProtKB/SwissProt
B.MOAD
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| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of His6-tagged MCL1 (unknown origin) incubated for 0.5 hrs in presence of 1% FBS by TR-FRET assay |
Eur J Med Chem 183: (2019)
Article DOI: 10.1016/j.ejmech.2019.111691
BindingDB Entry DOI: 10.7270/Q2BR8WGC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50038704
(CHEMBL3354882)Show SMILES COc1cc2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)Cc2cc1OC Show InChI InChI=1S/C29H31FN2O2/c1-33-28-17-21-14-16-31(19-23(21)18-29(28)34-2)15-6-5-7-22-20-32(25-12-10-24(30)11-13-25)27-9-4-3-8-26(22)27/h3-4,8-13,17-18,20H,5-7,14-16,19H2,1-2H3 | PDB
UniProtKB/SwissProt
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UniChem
Similars
| Article
PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan University of Science and Technology
Curated by ChEMBL
| Assay Description
Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membranes |
Eur J Med Chem 183: (2019)
Article DOI: 10.1016/j.ejmech.2019.111691
BindingDB Entry DOI: 10.7270/Q2BR8WGC |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244111
(CHEMBL4082389 | US10533010, Example I-39 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1cccc(c1)C(O)=O |(30.41,-43.18,;28.94,-42.71,;28.46,-41.25,;26.92,-41.25,;26.01,-40.01,;26.45,-42.72,;24.99,-43.2,;27.7,-43.62,;27.71,-45.16,;26.38,-45.94,;25.05,-45.17,;26.38,-47.48,;27.71,-48.25,;29.04,-47.48,;30.52,-47.96,;31,-49.42,;32.5,-49.74,;32.98,-51.21,;34.48,-51.53,;34.96,-52.99,;36.46,-53.3,;36.94,-54.76,;38.45,-55.08,;35.91,-55.92,;36.39,-57.38,;34.4,-55.6,;33.37,-56.74,;33.93,-54.13,;31.43,-46.7,;30.52,-45.45,;29.04,-45.93,;32.97,-46.7,;33.74,-48.04,;33.74,-45.37,;35.28,-45.37,;36.04,-44.04,;37.58,-44.03,;38.36,-45.37,;37.58,-46.71,;36.05,-46.71,;38.35,-48.04,;39.89,-48.04,;37.58,-49.37,)| Show InChI InChI=1S/C33H32Cl2N4O4/c1-17-14-23(15-18(2)29(17)35)43-13-7-10-24-25-11-12-26(34)28(27-19(3)38-39(5)20(27)4)30(25)37-31(24)32(40)36-22-9-6-8-21(16-22)33(41)42/h6,8-9,11-12,14-16,37H,7,10,13H2,1-5H3,(H,36,40)(H,41,42) | PDB
MMDB
NCI pathway
KEGG
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| PDB
Article
PubMed
| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of His6-tagged MCL1 (unknown origin) incubated for 0.5 hrs by TR-FRET assay |
Eur J Med Chem 183: (2019)
Article DOI: 10.1016/j.ejmech.2019.111691
BindingDB Entry DOI: 10.7270/Q2BR8WGC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50162774
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| Purchase
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 48 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of Bcl-xL (unknown origin) by TR-FRET assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50519617
(CHEMBL4560418)Show SMILES [H][C@@]12CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc34)COc3ccc(cc13)C(=O)NS(=O)(=O)[C@H](CC)CC\C=C\[C@@H]2O |r,t:43| Show InChI InChI=1S/C32H39ClN2O5S/c1-2-25-7-3-4-8-29(36)26-12-9-23(26)18-35-19-32(15-5-6-21-16-24(33)11-13-27(21)32)20-40-30-14-10-22(17-28(30)35)31(37)34-41(25,38)39/h4,8,10-11,13-14,16-17,23,25-26,29,36H,2-3,5-7,9,12,15,18-20H2,1H3,(H,34,37)/b8-4+/t23-,25+,26+,29-,32-/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50514200
(CHEMBL4446378 | US10703733, Comparative Example 1)Show SMILES [H][C@@]12CC[C@@]1([H])[C@@H](OC)\C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C2)c3c1 |r,t:10| Show InChI InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50134574
(CHEMBL3746042)Show SMILES COc1cc(cc(OC)c1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cccs1 |c:15| Show InChI InChI=1S/C22H23N3O5S2/c1-28-19-11-14(12-20(29-2)22(19)30-3)18-13-17(21-5-4-10-31-21)24-25(18)15-6-8-16(9-7-15)32(23,26)27/h4-12,18H,13H2,1-3H3,(H2,23,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| | 89 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50588843
(CHEMBL5185054)Show SMILES COc1cc(cc(OC)c1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccc(F)cc1 |c:15| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 89 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50244111
(CHEMBL4082389 | US10533010, Example I-39 | US11208...)Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1cccc(c1)C(O)=O |(30.41,-43.18,;28.94,-42.71,;28.46,-41.25,;26.92,-41.25,;26.01,-40.01,;26.45,-42.72,;24.99,-43.2,;27.7,-43.62,;27.71,-45.16,;26.38,-45.94,;25.05,-45.17,;26.38,-47.48,;27.71,-48.25,;29.04,-47.48,;30.52,-47.96,;31,-49.42,;32.5,-49.74,;32.98,-51.21,;34.48,-51.53,;34.96,-52.99,;36.46,-53.3,;36.94,-54.76,;38.45,-55.08,;35.91,-55.92,;36.39,-57.38,;34.4,-55.6,;33.37,-56.74,;33.93,-54.13,;31.43,-46.7,;30.52,-45.45,;29.04,-45.93,;32.97,-46.7,;33.74,-48.04,;33.74,-45.37,;35.28,-45.37,;36.04,-44.04,;37.58,-44.03,;38.36,-45.37,;37.58,-46.71,;36.05,-46.71,;38.35,-48.04,;39.89,-48.04,;37.58,-49.37,)| Show InChI InChI=1S/C33H32Cl2N4O4/c1-17-14-23(15-18(2)29(17)35)43-13-7-10-24-25-11-12-26(34)28(27-19(3)38-39(5)20(27)4)30(25)37-31(24)32(40)36-22-9-6-8-21(16-22)33(41)42/h6,8-9,11-12,14-16,37H,7,10,13H2,1-5H3,(H,36,40)(H,41,42) | PDB
MMDB
NCI pathway
KEGG
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Article
PubMed
| 108 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of His6-tagged MCL1 (unknown origin) incubated for 0.5 hrs in presence of 1% FBS by TR-FRET assay |
Eur J Med Chem 183: (2019)
Article DOI: 10.1016/j.ejmech.2019.111691
BindingDB Entry DOI: 10.7270/Q2BR8WGC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50303503
(CHEMBL4160782 | US10858316, Compound SF-5-141)Show SMILES Cc1cc(Oc2ccc(cc2)S(=O)(=O)N2CC(Cc3ccccc23)C(O)=O)cc(C)c1Cl Show InChI InChI=1S/C24H22ClNO5S/c1-15-11-20(12-16(2)23(15)25)31-19-7-9-21(10-8-19)32(29,30)26-14-18(24(27)28)13-17-5-3-4-6-22(17)26/h3-12,18H,13-14H2,1-2H3,(H,27,28) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of FITC-BAK binding to His6 tagged MBP fused recombinant human MCL1 (172 to 327 residues) expressed in Escherichia coli by fluorescence po... |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50610931
(CHEMBL5273577)Show SMILES Cc1cc(cc(C)c1Cl)S(=O)(=O)N1CC(Cc2ccccc12)C(O)=O | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50303352
(CHEMBL4164057)Show SMILES COc1cc(CC(=O)NCc2ccc(cc2)C(=O)N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc(OC)c1OC Show InChI InChI=1S/C36H39N3O5/c1-42-32-21-27(22-33(43-2)35(32)44-3)23-34(40)37-24-26-13-15-29(16-14-26)36(41)39-19-17-38(18-20-39)25-30-11-7-8-12-31(30)28-9-5-4-6-10-28/h4-16,21-22H,17-20,23-25H2,1-3H3,(H,37,40) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal 26 residues truncated 5-FAM labelled Bid-BH3 binding to MCL1 (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50303216
(CHEMBL4165406)Show SMILES CC(C)c1cc2cc(c(O)c(C=O)c2c(O)c1O)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(4.39,-16.38,;5.72,-15.61,;7.06,-16.39,;5.72,-14.07,;7.06,-13.3,;7.05,-11.76,;8.37,-10.99,;8.37,-9.46,;7.03,-8.69,;7.03,-7.15,;5.72,-9.46,;4.38,-8.7,;4.37,-7.16,;5.72,-10.99,;4.39,-11.76,;3.06,-10.99,;4.39,-13.3,;3.06,-14.07,;9.7,-8.67,;11.04,-9.43,;11.05,-10.97,;12.37,-8.65,;12.35,-7.11,;13.67,-6.33,;15.01,-7.08,;15.03,-8.62,;16.34,-6.3,;13.66,-4.78,;14.98,-4,;12.3,-4.03,;12.28,-2.49,;10.98,-4.82,;9.64,-4.07,;9.62,-2.53,;11,-6.35,;9.68,-7.14,;8.34,-6.39,)| Show InChI InChI=1S/C29H28O8/c1-11(2)15-7-14-8-17(24(32)18(9-30)22(14)29(37)25(15)33)21-13(5)6-16-20(12(3)4)28(36)26(34)19(10-31)23(16)27(21)35/h6-12,32-37H,1-5H3 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against hog plasma renin |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50610929
(CHEMBL5271820)Show SMILES [H][C@]1(Cc2cc(Br)c(OCc3ccc(cc3)-c3ccccc3)c(Br)c2CC1Cc1ccc(cc1)[N+]([O-])=O)C(=O)NS(=O)(=O)c1ccc(Cl)c(c1)[N+]([O-])=O |r| | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | 260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50303139
(CHEMBL4171930)Show SMILES COc1cc(NC(=O)CCC(=O)N2CCN(Cc3cccc(c3)-c3ccc(Cl)cc3)CC2)cc(OC)c1OC Show InChI InChI=1S/C30H34ClN3O5/c1-37-26-18-25(19-27(38-2)30(26)39-3)32-28(35)11-12-29(36)34-15-13-33(14-16-34)20-21-5-4-6-23(17-21)22-7-9-24(31)10-8-22/h4-10,17-19H,11-16,20H2,1-3H3,(H,32,35) | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal 26 residues truncated 5-FAM labelled Bid-BH3 binding to MCL1 (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50303216
(CHEMBL4165406)Show SMILES CC(C)c1cc2cc(c(O)c(C=O)c2c(O)c1O)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(4.39,-16.38,;5.72,-15.61,;7.06,-16.39,;5.72,-14.07,;7.06,-13.3,;7.05,-11.76,;8.37,-10.99,;8.37,-9.46,;7.03,-8.69,;7.03,-7.15,;5.72,-9.46,;4.38,-8.7,;4.37,-7.16,;5.72,-10.99,;4.39,-11.76,;3.06,-10.99,;4.39,-13.3,;3.06,-14.07,;9.7,-8.67,;11.04,-9.43,;11.05,-10.97,;12.37,-8.65,;12.35,-7.11,;13.67,-6.33,;15.01,-7.08,;15.03,-8.62,;16.34,-6.3,;13.66,-4.78,;14.98,-4,;12.3,-4.03,;12.28,-2.49,;10.98,-4.82,;9.64,-4.07,;9.62,-2.53,;11,-6.35,;9.68,-7.14,;8.34,-6.39,)| Show InChI InChI=1S/C29H28O8/c1-11(2)15-7-14-8-17(24(32)18(9-30)22(14)29(37)25(15)33)21-13(5)6-16-20(12(3)4)28(36)26(34)19(10-31)23(16)27(21)35/h6-12,32-37H,1-5H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50610928
(CHEMBL5280830)Show SMILES [H][C@]1(Cc2cc(Br)c(OCc3ccc(cc3)-c3ccccc3)c(Br)c2CC1Cc1ccc(cc1)C#N)C(=O)NS(=O)(=O)c1ccc(Cl)c(c1)[N+]([O-])=O |r| | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | 350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50610929
(CHEMBL5271820)Show SMILES [H][C@]1(Cc2cc(Br)c(OCc3ccc(cc3)-c3ccccc3)c(Br)c2CC1Cc1ccc(cc1)[N+]([O-])=O)C(=O)NS(=O)(=O)c1ccc(Cl)c(c1)[N+]([O-])=O |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | 410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50610930
(CHEMBL5276025)Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)NC(=O)c1nn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 | PDB
MMDB
NCI pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | 430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50162774
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) | PDB
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| >444 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of Mcl-1 (unknown origin) by TR-FRET assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50610928
(CHEMBL5280830)Show SMILES [H][C@]1(Cc2cc(Br)c(OCc3ccc(cc3)-c3ccccc3)c(Br)c2CC1Cc1ccc(cc1)C#N)C(=O)NS(=O)(=O)c1ccc(Cl)c(c1)[N+]([O-])=O |r| | PDB
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| | 450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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Citation and Details
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More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-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
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| | 450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50303216
(CHEMBL4165406)Show SMILES CC(C)c1cc2cc(c(O)c(C=O)c2c(O)c1O)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(4.39,-16.38,;5.72,-15.61,;7.06,-16.39,;5.72,-14.07,;7.06,-13.3,;7.05,-11.76,;8.37,-10.99,;8.37,-9.46,;7.03,-8.69,;7.03,-7.15,;5.72,-9.46,;4.38,-8.7,;4.37,-7.16,;5.72,-10.99,;4.39,-11.76,;3.06,-10.99,;4.39,-13.3,;3.06,-14.07,;9.7,-8.67,;11.04,-9.43,;11.05,-10.97,;12.37,-8.65,;12.35,-7.11,;13.67,-6.33,;15.01,-7.08,;15.03,-8.62,;16.34,-6.3,;13.66,-4.78,;14.98,-4,;12.3,-4.03,;12.28,-2.49,;10.98,-4.82,;9.64,-4.07,;9.62,-2.53,;11,-6.35,;9.68,-7.14,;8.34,-6.39,)| Show InChI InChI=1S/C29H28O8/c1-11(2)15-7-14-8-17(24(32)18(9-30)22(14)29(37)25(15)33)21-13(5)6-16-20(12(3)4)28(36)26(34)19(10-31)23(16)27(21)35/h6-12,32-37H,1-5H3 | PDB
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| 480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50304178
(CHEMBL4164713)Show SMILES OC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C22H16ClNO5S/c23-17-6-3-4-15(12-17)14-29-18-8-10-19(11-9-18)30(27,28)24-20-7-2-1-5-16(20)13-21(24)22(25)26/h1-13H,14H2,(H,25,26) | PDB
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| 480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Displacement of FAM labelled Bid-derived peptide from MCL1 (unknown origin) incubated for 1 min by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM53290
(2-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynapht...)Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O Show InChI InChI=1S/C18H14BrNO5S2/c19-11-5-7-12(8-6-11)27(24,25)20-15-9-16(26-10-17(21)22)18(23)14-4-2-1-3-13(14)15/h1-9,20,23H,10H2,(H,21,22) | PDB
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| 490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of porcine pepsin at pH 2.0 |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
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| 550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50013839
(CHEMBL2030270)Show InChI InChI=1S/C16H13NO5S3/c18-14(19)9-24-13-8-12(10-4-1-2-5-11(10)16(13)20)17-25(21,22)15-6-3-7-23-15/h1-8,17,20H,9H2,(H,18,19) | PDB
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| 1.55E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of MCL1 (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50424732
(CHEMBL2314209)Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(O)=O)cc(C)c1Cl Show InChI InChI=1S/C20H19Cl2NO3/c1-11-8-14(9-12(2)18(11)22)26-7-3-4-16-15-6-5-13(21)10-17(15)23-19(16)20(24)25/h5-6,8-10,23H,3-4,7H2,1-2H3,(H,24,25) | PDB
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Article
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| 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of His6-tagged MCL1 (unknown origin) incubated for 0.5 hrs in presence of 1% FBS by TR-FRET assay |
Eur J Med Chem 183: (2019)
Article DOI: 10.1016/j.ejmech.2019.111691
BindingDB Entry DOI: 10.7270/Q2BR8WGC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Induced myeloid leukemia cell differentiation protein Mcl-1
(Homo sapiens (Human)) | BDBM50303215
(CHEMBL4167501)Show SMILES Cc1cc(Oc2ccc(C(O)=O)c(OCc3ccccc3)n2)cc(C)c1Cl Show InChI InChI=1S/C21H18ClNO4/c1-13-10-16(11-14(2)19(13)22)27-18-9-8-17(21(24)25)20(23-18)26-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,24,25) | PDB
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| 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Inhibition of FITC-BAK binding to MCL1 (172 to 327 residues) (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50304178
(CHEMBL4164713)Show SMILES OC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C22H16ClNO5S/c23-17-6-3-4-15(12-17)14-29-18-8-10-19(11-9-18)30(27,28)24-20-7-2-1-5-16(20)13-21(24)22(25)26/h1-13H,14H2,(H,25,26) | PDB
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| 3.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hunan Provinc
Curated by ChEMBL
| Assay Description
Displacement of FAM labelled Bid-derived peptide from Bcl-2 (unknown origin) incubated for 1 min by fluorescence polarization assay |
Eur J Med Chem 146: 471-482 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.076
BindingDB Entry DOI: 10.7270/Q2ZG6VS2 |
More data for this
Ligand-Target Pair | |
Sphingosine kinase 2
(Homo sapiens (Human)) | BDBM50312869
(4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...)Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18) | UniProtKB/SwissProt
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| 7.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112953
BindingDB Entry DOI: 10.7270/Q2KW5M3J |
More data for this
Ligand-Target Pair | |
Sphingosine kinase 1
(Homo sapiens (Human)) | BDBM50312869
(4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...)Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18) | PDB
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| 1.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112953
BindingDB Entry DOI: 10.7270/Q2KW5M3J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Integrin alpha-V/beta-1
(Homo sapiens (Human)) | BDBM50199337
(CHEMBL3962660 | US10131658, Compound 6)Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r| Show InChI InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1 | PDB
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| n/a | n/a | 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California-San Francisco
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub... |
ACS Med Chem Lett 7: 902-907 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-1
(Homo sapiens (Human)) | BDBM50199337
(CHEMBL3962660 | US10131658, Compound 6)Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r| Show InChI InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1 | PDB
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| n/a | n/a | 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California-San Francisco
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub... |
ACS Med Chem Lett 7: 902-907 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-1
(Homo sapiens (Human)) | BDBM50199345
(CHEMBL3893700 | US10131658, Compound 201)Show SMILES NC(=N)Nc1cccc(c1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r| Show InChI InChI=1S/C28H30N6O6S/c29-28(30)32-21-7-4-6-19(17-21)25(35)31-20-13-11-18(12-14-20)16-23(27(37)38)33-26(36)24-10-5-15-34(24)41(39,40)22-8-2-1-3-9-22/h1-4,6-9,11-14,17,23-24H,5,10,15-16H2,(H,31,35)(H,33,36)(H,37,38)(H4,29,30,32)/t23-,24-/m0/s1 | PDB
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| n/a | n/a | 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California-San Francisco
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub... |
ACS Med Chem Lett 7: 902-907 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-1
(Homo sapiens (Human)) | BDBM50199345
(CHEMBL3893700 | US10131658, Compound 201)Show SMILES NC(=N)Nc1cccc(c1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r| Show InChI InChI=1S/C28H30N6O6S/c29-28(30)32-21-7-4-6-19(17-21)25(35)31-20-13-11-18(12-14-20)16-23(27(37)38)33-26(36)24-10-5-15-34(24)41(39,40)22-8-2-1-3-9-22/h1-4,6-9,11-14,17,23-24H,5,10,15-16H2,(H,31,35)(H,33,36)(H,37,38)(H4,29,30,32)/t23-,24-/m0/s1 | PDB
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| Article
PubMed
| n/a | n/a | 0.0631 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California-San Francisco
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub... |
ACS Med Chem Lett 7: 902-907 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-1
(Homo sapiens (Human)) | BDBM50554031
(CHEMBL4749110)Show SMILES NC(=N)Nc1cc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(c1)C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(O)=O |r,TLB:13:15:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21| | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of alphavbeta1 integrin (unknown origin) by solid phase binding assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127578
BindingDB Entry DOI: 10.7270/Q25Q50R5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-1
(Homo sapiens (Human)) | BDBM50554030
(CHEMBL4756339)Show SMILES NC(=N)Nc1cc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(c1)C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(O)=O |r,TLB:12:14:17.16.21:19,THB:15:16:19:23.14.22,15:14:17.16.21:19,12:14:17:21.20.19,22:14:17:21.20.19,22:20:17:23.15.14| | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of alphavbeta1 integrin (unknown origin) by solid phase binding assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127578
BindingDB Entry DOI: 10.7270/Q25Q50R5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-1
(Homo sapiens (Human)) | BDBM50554033
(CHEMBL4794201)Show SMILES NC(=N)Nc1cc(NC(=O)CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(c1)C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(O)=O |r,TLB:15:17:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23| | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of alphavbeta1 integrin (unknown origin) by solid phase binding assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127578
BindingDB Entry DOI: 10.7270/Q25Q50R5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-1
(Homo sapiens (Human)) | BDBM50199411
(CHEMBL3951678 | US10131658, Compound 87)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:16| Show InChI InChI=1S/C27H34N6O6S/c34-24(9-4-14-28-27-29-15-16-30-27)31-20-12-10-19(11-13-20)18-22(26(36)37)32-25(35)23-8-5-17-33(23)40(38,39)21-6-2-1-3-7-21/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2,(H,31,34)(H,32,35)(H,36,37)(H2,28,29,30)/t22-,23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.126 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California-San Francisco
Curated by ChEMBL
| Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub... |
ACS Med Chem Lett 7: 902-907 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM249934
(US10005782, Compound 63 | US9447106, 63 | US955618...)Show SMILES NC(=O)c1c(nn2c3CCN(Cc3[nH]c12)C(=O)C=C)-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C24H21N5O3/c1-2-20(30)28-13-12-19-18(14-28)26-24-21(23(25)31)22(27-29(19)24)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h2-11,26H,1,12-14H2,(H2,25,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.130 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells preincubated for 1 hr fol... |
J Med Chem 62: 7923-7940 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00687
BindingDB Entry DOI: 10.7270/Q2RJ4NXF |
More data for this
Ligand-Target Pair | |
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