Found 112891 hits with Last Name = 'ha' and Initial = 't' 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)) | BDBM189797
(US11369599, Compound 376 | US9174982, 371 | US9174...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.44,;7.26,-8.14,;8.8,-8.19,;7.26,-6.6,;5.93,-5.83,;4.59,-6.6,;3.26,-5.83,;3.26,-4.29,;4.59,-3.52,;4.59,-1.98,;3.26,-1.21,;1.92,-1.98,;1.92,-3.52,;3.26,.33,;4.59,1.1,;4.59,2.64,;3.26,3.41,;3.26,4.95,;4.59,5.72,;1.92,5.72,;1.92,7.26,;1.92,8.8,;3.46,7.26,;.38,7.26,;-.39,5.93,;-1.93,5.93,;-2.7,7.26,;-4.24,7.26,;-5.01,8.59,;-6.55,8.59,;-7.32,7.26,;-8.86,7.26,;-9.63,8.59,;-10.99,7.87,;-10.99,9.32,;-8.86,9.93,;-7.32,9.93,;-1.93,8.59,;-.39,8.59,;-2.7,9.93,;-1.93,11.26,;-4.24,9.93,;1.92,2.64,;.59,3.41,;-.74,2.64,;-.74,1.1,;-2.08,.33,;-3.41,1.1,;-4.87,.63,;-5.78,1.87,;-4.87,3.12,;-3.41,2.64,;-2.08,3.41,;1.92,1.1,;4.59,-8.14,;5.93,-8.91,;3.26,-8.91,;3.26,-10.45,;1.92,-11.22,;.59,-10.45,;-.74,-11.22,;.59,-8.91,;1.92,-8.14,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.00100 | <-68.5 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189799
(US10213433, Compound 373 | US11369599, Compound 37...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(=O)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C44H47ClN8O8S/c1-44(2)13-11-31(37(26-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-36(40(24-33)61-34-23-30-12-14-46-41(30)47-27-34)42(54)49-62(58,59)35-8-10-38(39(25-35)53(56)57)48-43(55)52-19-21-60-22-20-52/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,46,47)(H,48,55)(H,49,54) | PDB
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| PC cid
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| | <0.00100 | 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)) | BDBM189800
(US10213433, Compound 374 | US11369599, Compound 37...)Show SMILES COCC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:49,(-10.07,6.16,;-8.53,6.16,;-7.76,4.83,;-6.22,4.83,;-5.45,3.49,;-3.91,3.49,;-3.14,4.83,;-1.6,4.83,;-.83,6.16,;.71,6.16,;1.48,4.83,;3.02,4.83,;3.79,6.16,;3.02,7.49,;1.48,7.49,;.71,8.83,;1.48,10.16,;-.83,8.83,;5.33,6.16,;5.33,7.7,;6.87,6.16,;5.33,4.62,;6.67,3.85,;8,4.62,;6.67,2.31,;8,1.54,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;-1.46,-.48,;-2.37,.77,;-1.46,2.02,;,1.54,;1.33,2.31,;6.67,-2.31,;8,-3.08,;8,-4.62,;6.67,-5.39,;6.67,-6.93,;8,-7.7,;8,-9.24,;9.34,-10.01,;10.67,-9.24,;11.49,-10.55,;12.21,-9.29,;10.67,-7.7,;9.34,-6.93,;6.67,-10.01,;6.67,-11.55,;5.33,-12.32,;4,-11.55,;2.67,-12.32,;4,-10.01,;5.33,-9.24,;5.33,-4.62,;5.33,-3.08,;-3.91,6.16,;-5.45,6.16,)| Show InChI InChI=1S/C48H56ClN7O7S/c1-48(2)18-16-36(42(27-48)34-8-10-37(49)11-9-34)30-54-20-22-55(23-21-54)38-12-14-41(45(25-38)63-39-24-35-17-19-50-46(35)52-29-39)47(57)53-64(60,61)40-13-15-43(44(26-40)56(58)59)51-28-32-4-6-33(7-5-32)31-62-3/h8-15,17,19,24-26,29,32-33,51H,4-7,16,18,20-23,27-28,30-31H2,1-3H3,(H,50,52)(H,53,57) | PDB
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| PC cid
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| | <0.00100 | 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 | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356989
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NC[C@H]4CC[C@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:32.33,29.29,wD:32.34,c:59,(2.25,13.94,;1.48,12.6,;3.02,12.6,;1.48,11.06,;.15,10.29,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;-1.18,12.6,;.15,13.37,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)/t30-,46- | PDB
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| PC cid
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UniChem
| | <0.00100 | 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)) | BDBM356990
(4-(4-{[2-(4-chlorophenyl)-5-methoxy-5-methylcycloh...)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CC[C@@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |wU:34.36,31.31,wD:34.35,t:6,(3.79,9.73,;3.02,11.06,;1.48,11.06,;2.25,9.73,;1.48,12.6,;.15,13.37,;-1.18,12.6,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;.15,10.29,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C47H54ClN7O8S/c1-46(57)16-12-31(13-17-46)28-50-41-11-9-38(26-42(41)55(58)59)64(60,61)52-45(56)40-10-8-36(25-43(40)63-37-24-33-15-19-49-44(33)51-29-37)54-22-20-53(21-23-54)30-34-27-47(2,62-3)18-14-39(34)32-4-6-35(48)7-5-32/h4-11,15,19,24-26,29,31,50,57H,12-14,16-18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-,46+,47? | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
| | <0.00100 | 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)) | BDBM189804
(US10213433, Compound 378 | US11369599, Compound 37...)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6| | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
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UniChem
Similars
| | <0.00100 | 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)) | BDBM189799
(US10213433, Compound 373 | US11369599, Compound 37...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(=O)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C44H47ClN8O8S/c1-44(2)13-11-31(37(26-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-36(40(24-33)61-34-23-30-12-14-46-41(30)47-27-34)42(54)49-62(58,59)35-8-10-38(39(25-35)53(56)57)48-43(55)52-19-21-60-22-20-52/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,46,47)(H,48,55)(H,49,54) | PDB
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| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.00100 | <-68.5 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189804
(US10213433, Compound 378 | US11369599, Compound 37...)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6| | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.00100 | <-68.5 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189803
(US11369599, Compound 377 | US9174982, 377)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6,(7.24,-3.72,;7.96,-5.08,;7.15,-6.39,;8.68,-6.33,;7.15,-7.93,;5.81,-8.7,;4.48,-7.93,;4.48,-6.39,;3.14,-5.62,;3.14,-4.08,;4.48,-3.31,;4.48,-1.77,;3.14,-1,;1.81,-1.77,;1.81,-3.31,;3.14,.54,;4.48,1.31,;4.48,2.85,;3.14,3.62,;3.14,5.16,;4.48,5.93,;1.81,5.93,;1.81,7.47,;1.81,9.01,;3.35,7.47,;.27,7.47,;-.5,6.14,;-2.04,6.14,;-2.81,7.47,;-4.35,7.47,;-5.12,6.14,;-6.66,6.14,;-7.43,4.81,;-8.97,4.81,;-9.74,6.14,;-11.1,5.42,;-11.1,6.86,;-8.97,7.47,;-7.43,7.47,;-2.04,8.81,;-.5,8.81,;-2.81,10.14,;-2.04,11.48,;-4.35,10.14,;1.81,2.85,;.48,3.62,;-.86,2.85,;-.86,1.31,;-2.19,.54,;-3.52,1.31,;-4.99,.84,;-5.89,2.08,;-4.99,3.33,;-3.52,2.85,;-2.19,3.62,;1.81,1.31,;5.81,-5.62,;3.14,-8.7,;3.14,-10.24,;1.81,-11.01,;.48,-10.24,;-.86,-11.01,;.48,-8.7,;1.81,-7.93,)| | PDB
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| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.00100 | <-68.5 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50505279
(CHEMBL4436207)Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)B(O)O |r| Show InChI InChI=1S/C27H37BN2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)28(33)34)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31,33-34H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shandong University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease using RE(Edans)SGIFLETSK(Dabcyl)R as substrate by fluorescence method |
J Med Chem 62: 9375-9414 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00359
BindingDB Entry DOI: 10.7270/Q2BR8WFX |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50434903
(CHEMBL2385223)Show SMILES CC(C(=O)NCc1ccc(nc1OCc1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 Show InChI InChI=1S/C24H23F4N3O4S/c1-15(17-8-10-20(19(25)12-17)31-36(2,33)34)22(32)29-13-18-9-11-21(24(26,27)28)30-23(18)35-14-16-6-4-3-5-7-16/h3-12,15,31H,13-14H2,1-2H3,(H,29,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
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| CHEMBL
PC cid
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UniChem
Similars
| Article
PubMed
| 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-arachidonoyldopamine-induced activity after 5 mins by FLIPR a... |
Eur J Med Chem 64: 589-602 (2013)
Article DOI: 10.1016/j.ejmech.2013.04.003
BindingDB Entry DOI: 10.7270/Q2BZ67FC |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189797
(US11369599, Compound 376 | US9174982, 371 | US9174...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.44,;7.26,-8.14,;8.8,-8.19,;7.26,-6.6,;5.93,-5.83,;4.59,-6.6,;3.26,-5.83,;3.26,-4.29,;4.59,-3.52,;4.59,-1.98,;3.26,-1.21,;1.92,-1.98,;1.92,-3.52,;3.26,.33,;4.59,1.1,;4.59,2.64,;3.26,3.41,;3.26,4.95,;4.59,5.72,;1.92,5.72,;1.92,7.26,;1.92,8.8,;3.46,7.26,;.38,7.26,;-.39,5.93,;-1.93,5.93,;-2.7,7.26,;-4.24,7.26,;-5.01,8.59,;-6.55,8.59,;-7.32,7.26,;-8.86,7.26,;-9.63,8.59,;-10.99,7.87,;-10.99,9.32,;-8.86,9.93,;-7.32,9.93,;-1.93,8.59,;-.39,8.59,;-2.7,9.93,;-1.93,11.26,;-4.24,9.93,;1.92,2.64,;.59,3.41,;-.74,2.64,;-.74,1.1,;-2.08,.33,;-3.41,1.1,;-4.87,.63,;-5.78,1.87,;-4.87,3.12,;-3.41,2.64,;-2.08,3.41,;1.92,1.1,;4.59,-8.14,;5.93,-8.91,;3.26,-8.91,;3.26,-10.45,;1.92,-11.22,;.59,-10.45,;-.74,-11.22,;.59,-8.91,;1.92,-8.14,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56) | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.00100 | <-68.5 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189800
(US10213433, Compound 374 | US11369599, Compound 37...)Show SMILES COCC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:49,(-10.07,6.16,;-8.53,6.16,;-7.76,4.83,;-6.22,4.83,;-5.45,3.49,;-3.91,3.49,;-3.14,4.83,;-1.6,4.83,;-.83,6.16,;.71,6.16,;1.48,4.83,;3.02,4.83,;3.79,6.16,;3.02,7.49,;1.48,7.49,;.71,8.83,;1.48,10.16,;-.83,8.83,;5.33,6.16,;5.33,7.7,;6.87,6.16,;5.33,4.62,;6.67,3.85,;8,4.62,;6.67,2.31,;8,1.54,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;-1.46,-.48,;-2.37,.77,;-1.46,2.02,;,1.54,;1.33,2.31,;6.67,-2.31,;8,-3.08,;8,-4.62,;6.67,-5.39,;6.67,-6.93,;8,-7.7,;8,-9.24,;9.34,-10.01,;10.67,-9.24,;11.49,-10.55,;12.21,-9.29,;10.67,-7.7,;9.34,-6.93,;6.67,-10.01,;6.67,-11.55,;5.33,-12.32,;4,-11.55,;2.67,-12.32,;4,-10.01,;5.33,-9.24,;5.33,-4.62,;5.33,-3.08,;-3.91,6.16,;-5.45,6.16,)| Show InChI InChI=1S/C48H56ClN7O7S/c1-48(2)18-16-36(42(27-48)34-8-10-37(49)11-9-34)30-54-20-22-55(23-21-54)38-12-14-41(45(25-38)63-39-24-35-17-19-50-46(35)52-29-39)47(57)53-64(60,61)40-13-15-43(44(26-40)56(58)59)51-28-32-4-6-33(7-5-32)31-62-3/h8-15,17,19,24-26,29,32-33,51H,4-7,16,18,20-23,27-28,30-31H2,1-3H3,(H,50,52)(H,53,57) | PDB
UniProtKB/SwissProt
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AffyNet
| PC cid
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| US Patent
| <0.00100 | <-68.5 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356985
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NC[C@H]4CC[C@@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:32.34,29.29,wD:32.33,c:59,(2.25,13.94,;1.48,12.6,;3.02,12.6,;1.48,11.06,;.15,10.29,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;-1.18,12.6,;.15,13.37,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)/t30-,46+ | PDB
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| | <0.00100 | 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)) | BDBM189567
(US10213433, Compound 129 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCN(CC4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C48H54ClF2N7O7S/c1-48(2)15-11-35(42(26-48)33-3-5-36(49)6-4-33)30-55-19-21-57(22-20-55)37-7-9-41(45(24-37)65-39-23-34-12-16-52-46(34)53-29-39)47(59)54-66(62,63)40-8-10-44(43(25-40)58(60)61)64-31-32-13-17-56(18-14-32)38(27-50)28-51/h3-10,12,16,23-25,29,32,38H,11,13-15,17-22,26-28,30-31H2,1-2H3,(H,52,53)(H,54,59) | PDB
UniProtKB/SwissProt
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Similars
| | 0.00200 | 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)) | BDBM189567
(US10213433, Compound 129 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCN(CC4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C48H54ClF2N7O7S/c1-48(2)15-11-35(42(26-48)33-3-5-36(49)6-4-33)30-55-19-21-57(22-20-55)37-7-9-41(45(24-37)65-39-23-34-12-16-52-46(34)53-29-39)47(59)54-66(62,63)40-8-10-44(43(25-40)58(60)61)64-31-32-13-17-56(18-14-32)38(27-50)28-51/h3-10,12,16,23-25,29,32,38H,11,13-15,17-22,26-28,30-31H2,1-2H3,(H,52,53)(H,54,59) | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
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UniChem
Similars
| US Patent
| 0.00200 | -66.8 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM149478
(US8975261, I-46)Show SMILES Cc1nn(C)c(C)c1-c1cnc(C)nc1OC[C@H]1C[C@@H]1c1ccc2ccccc2n1 |r,wU:17.18,wD:19.22,(-.31,2.36,;1.02,3.13,;2.49,2.65,;3.39,3.9,;4.73,4.67,;2.49,5.14,;3.26,6.48,;1.02,4.67,;-.31,5.44,;-.31,6.98,;-1.65,7.75,;-2.98,6.98,;-4.31,7.75,;-2.98,5.44,;-1.65,4.67,;-1.65,3.13,;-2.42,1.79,;-1.65,.46,;-.31,-.31,;-1.65,-1.08,;-2.42,-2.41,;-3.96,-2.41,;-4.73,-3.75,;-3.96,-5.08,;-4.73,-6.41,;-3.96,-7.75,;-2.42,-7.75,;-1.65,-6.41,;-2.42,-5.08,;-1.65,-3.75,)| Show InChI InChI=1S/C24H25N5O/c1-14-23(15(2)29(4)28-14)20-12-25-16(3)26-24(20)30-13-18-11-19(18)22-10-9-17-7-5-6-8-21(17)27-22/h5-10,12,18-19H,11,13H2,1-4H3/t18-,19+/m1/s1 | PDB
MMDB
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KEGG
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| PC cid
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UniChem
| US Patent
| 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper... |
US Patent US8975261 (2015)
BindingDB Entry DOI: 10.7270/Q2JS9P5F |
More data for this
Ligand-Target Pair | |
Glutamate receptor 3
(RAT) | BDBM50166288
((S)-2-Amino-3-[3-hydroxy-5-(2-methyl-2H-tetrazol-5...)Show InChI InChI=1S/C8H10N6O4/c1-14-11-6(10-13-14)5-3(7(15)12-18-5)2-4(9)8(16)17/h4H,2,9H2,1H3,(H,12,15)(H,16,17)/t4-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
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| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.00220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Displacement of [3H]AMPA from rat recombinant GluR3 expressed in Sf9 cells |
J Med Chem 50: 2408-14 (2007)
Article DOI: 10.1021/jm061439q
BindingDB Entry DOI: 10.7270/Q2DZ0809 |
More data for this
Ligand-Target Pair | |
Glutamate receptor 4
(Rattus norvegicus) | BDBM50166288
((S)-2-Amino-3-[3-hydroxy-5-(2-methyl-2H-tetrazol-5...)Show InChI InChI=1S/C8H10N6O4/c1-14-11-6(10-13-14)5-3(7(15)12-18-5)2-4(9)8(16)17/h4H,2,9H2,1H3,(H,12,15)(H,16,17)/t4-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| MMDB
Article
PubMed
| 0.00270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Displacement of [3H]AMPA from rat recombinant GluR4 expressed in Sf9 cells |
J Med Chem 50: 2408-14 (2007)
Article DOI: 10.1021/jm061439q
BindingDB Entry DOI: 10.7270/Q2DZ0809 |
More data for this
Ligand-Target Pair | |
Glutamate receptor 2
(Rattus norvegicus) | BDBM50166288
((S)-2-Amino-3-[3-hydroxy-5-(2-methyl-2H-tetrazol-5...)Show InChI InChI=1S/C8H10N6O4/c1-14-11-6(10-13-14)5-3(7(15)12-18-5)2-4(9)8(16)17/h4H,2,9H2,1H3,(H,12,15)(H,16,17)/t4-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| MMDB
Article
PubMed
| 0.00390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Displacement of [3H]AMPA from rat recombinant GluR2 expressed in Sf9 cells |
J Med Chem 50: 2408-14 (2007)
Article DOI: 10.1021/jm061439q
BindingDB Entry DOI: 10.7270/Q2DZ0809 |
More data for this
Ligand-Target Pair | |
5'-nucleotidase
(Homo sapiens (Human)) | BDBM50527134
(CHEMBL4471306 | US20230295213, Compound a)Show SMILES C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O)c1ccccc1F |r| Show InChI InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1 | PDB
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| Purchase
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PDB
UniChem
| PDB
Article
PubMed
| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Arcus Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human C-terminal His-tagged CD73 (27 to 549 residues) expressed in HEK293 cells using AMP as substrate preincubated for 1 h... |
J Med Chem 63: 3935-3955 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01713
BindingDB Entry DOI: 10.7270/Q2G1648T |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Glutamate receptor 1
(Rattus norvegicus (Rat)) | BDBM50166288
((S)-2-Amino-3-[3-hydroxy-5-(2-methyl-2H-tetrazol-5...)Show InChI InChI=1S/C8H10N6O4/c1-14-11-6(10-13-14)5-3(7(15)12-18-5)2-4(9)8(16)17/h4H,2,9H2,1H3,(H,12,15)(H,16,17)/t4-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.00520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells |
J Med Chem 50: 2408-14 (2007)
Article DOI: 10.1021/jm061439q
BindingDB Entry DOI: 10.7270/Q2DZ0809 |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM209097
(US9266877, 43)Show SMILES Cc1c(cnn1CC1CCCCC1)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 Show InChI InChI=1S/C34H34N6O3S/c1-21-26(18-35-40(21)19-22-8-3-2-4-9-22)24-14-15-30(37-31(24)33(42)43)39-17-16-23-10-7-11-25(27(23)20-39)32(41)38-34-36-28-12-5-6-13-29(28)44-34/h5-7,10-15,18,22H,2-4,8-9,16-17,19-20H2,1H3,(H,42,43)(H,36,38,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| PC cid
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| Article
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| 0.00800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.9b00568
BindingDB Entry DOI: 10.7270/Q2542S8D |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356797
(US10213433, Compound 179 | US11369599, Compound 17...)Show SMILES CC(=O)N[C@H]1CC[C@@H](CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |wU:7.10,wD:4.3,t:52,(-7.85,-13.86,;-6.52,-13.09,;-6.52,-11.55,;-5.19,-13.86,;-3.85,-13.09,;-2.52,-13.86,;-1.18,-13.09,;-1.18,-11.55,;-2.52,-10.78,;-3.85,-11.55,;.15,-10.78,;.15,-9.24,;-1.18,-8.47,;-1.18,-6.93,;.15,-6.16,;1.48,-6.93,;1.48,-8.47,;2.82,-9.24,;4.15,-8.47,;2.82,-10.78,;.15,-4.62,;-1.39,-4.62,;1.69,-4.62,;.15,-3.08,;-1.18,-2.31,;-2.52,-3.08,;-1.18,-.77,;-2.52,,;-2.52,1.54,;-1.18,2.31,;.15,1.54,;.15,,;1.48,-.77,;2.82,,;2.82,1.54,;4.15,2.31,;5.48,1.54,;6.95,2.02,;7.85,.77,;6.95,-.48,;5.48,,;4.15,-.77,;-1.18,3.85,;-2.52,4.62,;-2.52,6.16,;-1.18,6.93,;-1.18,8.47,;.15,9.24,;.15,10.78,;1.48,11.55,;2.82,10.78,;3.59,12.11,;4.36,10.78,;2.82,9.24,;1.48,8.47,;-1.18,11.55,;-2.52,10.78,;-3.85,11.55,;-3.85,13.09,;-5.19,13.86,;-2.52,13.86,;-1.18,13.09,;.15,6.16,;.15,4.62,)| Show InChI InChI=1S/C47H53ClN8O7S/c1-30(57)51-35-8-10-36(11-9-35)52-42-15-13-39(26-43(42)56(59)60)64(61,62)53-46(58)40-14-12-37(25-44(40)63-38-24-32-17-19-49-45(32)50-28-38)55-22-20-54(21-23-55)29-33-16-18-47(2,3)27-41(33)31-4-6-34(48)7-5-31/h4-7,12-15,17,19,24-26,28,35-36,52H,8-11,16,18,20-23,27,29H2,1-3H3,(H,49,50)(H,51,57)(H,53,58)/t35-,36- | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189618
(US10213433, Compound 180 | US11369599, Compound 18...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(CC(F)F)C4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59| Show InChI InChI=1S/C45H49ClF2N8O6S/c1-45(2)14-11-31(38(24-45)29-3-5-32(46)6-4-29)26-53-17-19-55(20-18-53)34-7-9-37(41(22-34)62-35-21-30-12-15-49-43(30)50-25-35)44(57)52-63(60,61)36-8-10-39(40(23-36)56(58)59)51-33-13-16-54(27-33)28-42(47)48/h3-10,12,15,21-23,25,33,42,51H,11,13-14,16-20,24,26-28H2,1-2H3,(H,49,50)(H,52,57)/t33-/m1/s1 | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356801
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(CCF)C4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C45H50ClFN8O6S/c1-45(2)14-11-32(39(26-45)30-3-5-33(46)6-4-30)28-53-19-21-54(22-20-53)35-7-9-38(42(24-35)61-36-23-31-12-16-48-43(31)49-27-36)44(56)51-62(59,60)37-8-10-40(41(25-37)55(57)58)50-34-13-17-52(29-34)18-15-47/h3-10,12,16,23-25,27,34,50H,11,13-15,17-22,26,28-29H2,1-2H3,(H,48,49)(H,51,56)/t34-/m1/s1 | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356802
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OC[C@H]4CCN(C4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C47H52ClN7O8S/c1-47(2)14-11-34(41(24-47)32-3-5-35(48)6-4-32)27-52-17-19-53(20-18-52)36-7-9-40(44(22-36)63-38-21-33-12-15-49-45(33)50-25-38)46(56)51-64(59,60)39-8-10-43(42(23-39)55(57)58)62-28-31-13-16-54(26-31)37-29-61-30-37/h3-10,12,15,21-23,25,31,37H,11,13-14,16-20,24,26-30H2,1-2H3,(H,49,50)(H,51,56)/t31-/m0/s1 | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189625
(US10213433, Compound 188 | US20240043404, Example ...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@@H]4CC[C@@H](C4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:63| Show InChI InChI=1S/C49H57ClN8O7S/c1-49(2)15-13-36(43(29-49)34-4-6-37(50)7-5-34)32-55-17-19-56(20-18-55)39-9-11-42(46(27-39)65-40-26-35-14-16-51-47(35)53-31-40)48(59)54-66(62,63)41-10-12-44(45(28-41)58(60)61)52-30-33-3-8-38(25-33)57-21-23-64-24-22-57/h4-7,9-12,14,16,26-28,31,33,38,52H,3,8,13,15,17-25,29-30,32H2,1-2H3,(H,51,53)(H,54,59)/t33-,38+/m1/s1 | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189628
(US10213433, Compound 191 | US11369599, Compound 19...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCN(CC4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C48H54ClN7O8S/c1-48(2)15-11-35(42(26-48)33-3-5-36(49)6-4-33)28-53-19-21-55(22-20-53)37-7-9-41(45(24-37)64-39-23-34-12-16-50-46(34)51-27-39)47(57)52-65(60,61)40-8-10-44(43(25-40)56(58)59)63-29-32-13-17-54(18-14-32)38-30-62-31-38/h3-10,12,16,23-25,27,32,38H,11,13-15,17-22,26,28-31H2,1-2H3,(H,50,51)(H,52,57) | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189629
(US10213433, Compound 192 | US11369599, Compound 19...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:65| Show InChI InChI=1S/C50H57ClFN7O8S/c1-49(2)15-11-36(43(30-49)34-3-5-37(51)6-4-34)32-56-21-23-58(24-22-56)39-7-9-42(46(28-39)67-40-27-35-12-18-53-47(35)54-31-40)48(60)55-68(63,64)41-8-10-45(44(29-41)59(61)62)66-33-50(52)16-19-57(20-17-50)38-13-25-65-26-14-38/h3-10,12,18,27-29,31,38H,11,13-17,19-26,30,32-33H2,1-2H3,(H,53,54)(H,55,60) | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189630
(US10213433, Compound 193 | US11369599, Compound 19...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C4CCOC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:64| | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189631
(US10213433, Compound 194 | US11369599, Compound 19...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)S(C)(=O)=O)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C46H51ClFN7O9S2/c1-45(2)14-12-33(39(27-45)31-4-6-34(47)7-5-31)29-52-20-22-53(23-21-52)35-8-10-38(42(25-35)64-36-24-32-13-17-49-43(32)50-28-36)44(56)51-66(61,62)37-9-11-41(40(26-37)55(57)58)63-30-46(48)15-18-54(19-16-46)65(3,59)60/h4-11,13,17,24-26,28H,12,14-16,18-23,27,29-30H2,1-3H3,(H,49,50)(H,51,56) | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356813
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CCN(C4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C47H53ClN8O7S/c1-47(2)14-11-34(41(24-47)32-3-5-35(48)6-4-32)28-53-17-19-54(20-18-53)36-7-9-40(44(22-36)63-38-21-33-12-15-49-45(33)51-26-38)46(57)52-64(60,61)39-8-10-42(43(23-39)56(58)59)50-25-31-13-16-55(27-31)37-29-62-30-37/h3-10,12,15,21-23,26,31,37,50H,11,13-14,16-20,24-25,27-30H2,1-2H3,(H,49,51)(H,52,57)/t31-/m1/s1 | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189558
(US10213433, Compound 196 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OC[C@H]4CC[C@H](O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:29.29,wD:32.33,c:58,(7.36,-9.37,;6.55,-8.07,;8.09,-8.12,;6.55,-6.53,;5.21,-5.76,;3.88,-6.53,;2.55,-5.76,;2.55,-4.22,;3.88,-3.45,;3.88,-1.91,;2.55,-1.14,;1.21,-1.91,;1.21,-3.45,;2.55,.4,;3.88,1.17,;3.88,2.71,;2.55,3.48,;2.55,5.02,;3.88,5.79,;1.21,5.79,;1.21,7.33,;1.21,8.87,;2.75,7.33,;-.33,7.33,;-1.1,6,;-2.64,6,;-3.41,7.33,;-4.95,7.33,;-5.72,6,;-7.26,6,;-8.03,4.67,;-9.57,4.67,;-10.34,6,;-11.88,6,;-9.57,7.33,;-8.03,7.33,;-2.64,8.67,;-1.1,8.67,;-3.41,10,;-2.64,11.34,;-4.95,10,;1.21,2.71,;-.12,3.48,;-1.46,2.71,;-1.46,1.17,;-2.79,.4,;-4.12,1.17,;-5.59,.7,;-6.49,1.94,;-5.59,3.19,;-4.12,2.71,;-2.79,3.48,;1.21,1.17,;3.88,-8.07,;5.21,-8.84,;2.55,-8.84,;2.55,-10.38,;1.21,-11.15,;-.12,-10.38,;-1.46,-11.15,;-.12,-8.84,;1.21,-8.07,)| Show InChI InChI=1S/C46H51ClN6O8S/c1-46(2)17-15-33(40(26-46)31-5-7-34(47)8-6-31)28-51-19-21-52(22-20-51)35-9-13-39(43(24-35)61-37-23-32-16-18-48-44(32)49-27-37)45(55)50-62(58,59)38-12-14-42(41(25-38)53(56)57)60-29-30-3-10-36(54)11-4-30/h5-9,12-14,16,18,23-25,27,30,36,54H,3-4,10-11,15,17,19-22,26,28-29H2,1-2H3,(H,48,49)(H,50,55)/t30-,36- | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356733
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)[C@@H]4CCOC[C@@H]4F)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:64| Show InChI InChI=1S/C49H56ClFN8O7S/c1-49(2)16-11-34(41(28-49)32-3-5-35(50)6-4-32)30-56-20-22-57(23-21-56)37-7-9-40(46(26-37)66-38-25-33-12-17-52-47(33)53-29-38)48(60)55-67(63,64)39-8-10-43(45(27-39)59(61)62)54-36-13-18-58(19-14-36)44-15-24-65-31-42(44)51/h3-10,12,17,25-27,29,36,42,44,54H,11,13-16,18-24,28,30-31H2,1-2H3,(H,52,53)(H,55,60)/t42-,44+/m0/s1 | PDB
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Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189554
(US10213433, Compound 116 | US11369599, Compound 11...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CN(C4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C47H53ClN8O7S/c1-47(2)15-11-33(41(26-47)31-3-5-34(48)6-4-31)28-53-17-19-54(20-18-53)37-7-9-40(44(24-37)63-38-23-32-12-16-49-45(32)50-27-38)46(57)52-64(60,61)39-8-10-42(43(25-39)56(58)59)51-35-29-55(30-35)36-13-21-62-22-14-36/h3-10,12,16,23-25,27,35-36,51H,11,13-15,17-22,26,28-30H2,1-2H3,(H,49,50)(H,52,57) | PDB
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Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189555
(US10213433, Compound 117 | US11369599, Compound 11...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CN(C4)C4CCOC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:60| | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189556
(US10213433, Compound 118 | US11369599, Compound 11...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CCN(C4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:63| Show InChI InChI=1S/C49H57ClN8O7S/c1-49(2)16-11-36(43(28-49)34-3-5-37(50)6-4-34)32-55-19-21-56(22-20-55)39-7-9-42(46(26-39)65-40-25-35-12-17-51-47(35)53-30-40)48(59)54-66(62,63)41-8-10-44(45(27-41)58(60)61)52-29-33-13-18-57(31-33)38-14-23-64-24-15-38/h3-10,12,17,25-27,30,33,38,52H,11,13-16,18-24,28-29,31-32H2,1-2H3,(H,51,53)(H,54,59)/t33-/m1/s1 | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189557
(US10213433, Compound 119 | US11369599, Compound 11...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:5| Show InChI InChI=1S/C45H48ClFN6O8S/c1-44(2)13-11-37(30-3-5-33(46)6-4-30)32(26-44)28-51-17-19-52(20-18-51)34-7-9-38(41(24-34)61-35-23-31-12-16-48-42(31)49-27-35)43(54)50-62(57,58)36-8-10-40(39(25-36)53(55)56)60-29-45(47)14-21-59-22-15-45/h3-10,12,16,23-25,27H,11,13-15,17-22,26,28-29H2,1-2H3,(H,48,49)(H,50,54) | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189558
(US10213433, Compound 196 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OC[C@H]4CC[C@H](O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:29.29,wD:32.33,c:58,(7.36,-9.37,;6.55,-8.07,;8.09,-8.12,;6.55,-6.53,;5.21,-5.76,;3.88,-6.53,;2.55,-5.76,;2.55,-4.22,;3.88,-3.45,;3.88,-1.91,;2.55,-1.14,;1.21,-1.91,;1.21,-3.45,;2.55,.4,;3.88,1.17,;3.88,2.71,;2.55,3.48,;2.55,5.02,;3.88,5.79,;1.21,5.79,;1.21,7.33,;1.21,8.87,;2.75,7.33,;-.33,7.33,;-1.1,6,;-2.64,6,;-3.41,7.33,;-4.95,7.33,;-5.72,6,;-7.26,6,;-8.03,4.67,;-9.57,4.67,;-10.34,6,;-11.88,6,;-9.57,7.33,;-8.03,7.33,;-2.64,8.67,;-1.1,8.67,;-3.41,10,;-2.64,11.34,;-4.95,10,;1.21,2.71,;-.12,3.48,;-1.46,2.71,;-1.46,1.17,;-2.79,.4,;-4.12,1.17,;-5.59,.7,;-6.49,1.94,;-5.59,3.19,;-4.12,2.71,;-2.79,3.48,;1.21,1.17,;3.88,-8.07,;5.21,-8.84,;2.55,-8.84,;2.55,-10.38,;1.21,-11.15,;-.12,-10.38,;-1.46,-11.15,;-.12,-8.84,;1.21,-8.07,)| Show InChI InChI=1S/C46H51ClN6O8S/c1-46(2)17-15-33(40(26-46)31-5-7-34(47)8-6-31)28-51-19-21-52(22-20-51)35-9-13-39(43(24-35)61-37-23-32-16-18-48-44(32)49-27-37)45(55)50-62(58,59)38-12-14-42(41(25-38)53(56)57)60-29-30-3-10-36(54)11-4-30/h5-9,12-14,16,18,23-25,27,30,36,54H,3-4,10-11,15,17,19-22,26,28-29H2,1-2H3,(H,48,49)(H,50,55)/t30-,36- | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189559
(US10213433, Compound 121 | US11369599, Compound 12...)Show SMILES CO[C@@H]1CC[C@H](COc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |wU:2.1,5.5,t:48,(-12.33,7.22,;-11.56,5.88,;-10.02,5.88,;-9.25,4.55,;-7.71,4.55,;-6.94,5.88,;-5.4,5.88,;-4.63,7.22,;-3.09,7.22,;-2.32,5.88,;-.78,5.88,;-.01,7.22,;-.78,8.55,;-2.32,8.55,;-3.09,9.88,;-2.32,11.22,;-4.63,9.88,;1.53,7.22,;1.53,8.76,;3.07,7.22,;1.53,5.68,;2.86,4.91,;4.19,5.68,;2.86,3.37,;4.19,2.6,;4.19,1.06,;2.86,.29,;1.53,1.06,;1.53,2.6,;.19,3.37,;-1.14,2.6,;-1.14,1.06,;-2.48,.29,;-3.81,1.06,;-5.27,.58,;-6.18,1.83,;-5.27,3.07,;-3.81,2.6,;-2.48,3.37,;2.86,-1.25,;4.19,-2.02,;4.19,-3.56,;2.86,-4.33,;2.86,-5.87,;4.19,-6.64,;4.19,-8.18,;5.53,-8.95,;6.86,-8.18,;7.68,-9.49,;8.4,-8.24,;6.86,-6.64,;5.53,-5.87,;2.86,-8.95,;2.86,-10.49,;1.53,-11.26,;.19,-10.49,;-1.14,-11.26,;.19,-8.95,;1.53,-8.18,;1.53,-3.56,;1.53,-2.02,;-7.71,7.22,;-9.25,7.22,)| Show InChI InChI=1S/C47H53ClN6O8S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)29-52-20-22-53(23-21-52)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)50-28-38)46(55)51-63(58,59)39-13-15-43(42(26-39)54(56)57)61-30-31-4-11-37(60-3)12-5-31/h6-10,13-15,17,19,24-26,28,31,37H,4-5,11-12,16,18,20-23,27,29-30H2,1-3H3,(H,49,50)(H,51,55)/t31-,37+ | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM559088
(US11369599, Compound 122 | US20240043404, Example ...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CC[C@@H](CC4)NC4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |r,wD:28.28,31.35,c:61,(2.33,12.91,;3.86,12.85,;3.05,14.16,;3.86,11.31,;5.2,10.54,;6.53,11.31,;7.87,10.54,;7.87,9,;9.2,8.23,;9.2,6.69,;7.87,5.92,;6.53,6.69,;6.53,8.23,;7.87,4.38,;9.2,3.61,;9.2,2.07,;7.87,1.3,;7.87,-.24,;6.53,-1.01,;9.2,-1.01,;10.53,-.24,;9.76,1.1,;11.3,-1.57,;11.87,.53,;13.2,-.24,;14.53,.53,;14.53,2.07,;15.87,2.84,;17.2,2.07,;18.53,2.84,;19.87,2.07,;19.87,.53,;18.53,-.24,;17.2,.53,;21.2,-.24,;22.54,.53,;23.31,1.87,;24.08,.53,;13.2,2.84,;11.87,2.07,;13.2,4.38,;11.87,5.15,;14.53,5.15,;6.53,2.07,;5.2,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;2.53,1.3,;6.53,3.61,;6.53,12.85,;5.2,13.62,;7.87,13.62,;9.2,12.85,;10.53,13.62,;10.53,15.16,;11.87,15.93,;9.2,15.93,;7.87,15.16,)| | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356741
(US10213433, Compound 123 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H]4CC[C@@H](CC4)NC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:28.28,wD:31.35,c:64,(4.25,12.11,;3.48,10.78,;5.02,10.78,;3.48,9.24,;2.15,8.47,;.82,9.24,;-.52,8.47,;-.52,6.93,;-1.85,6.16,;-1.85,4.62,;-.52,3.85,;.82,4.62,;.82,6.16,;-.52,2.31,;-1.85,1.54,;-1.85,,;-.52,-.77,;-.52,-2.31,;-1.85,-3.08,;.82,-3.08,;.82,-4.62,;-.72,-4.62,;2.36,-4.62,;.82,-6.16,;-.52,-6.93,;-.52,-8.47,;.82,-9.24,;.82,-10.78,;-.52,-11.55,;-.52,-13.09,;-1.85,-13.86,;-3.19,-13.09,;-3.19,-11.55,;-1.85,-10.78,;-4.52,-13.86,;-5.85,-13.09,;-5.85,-11.55,;-7.19,-10.78,;-8.52,-11.55,;-8.52,-13.09,;-7.19,-13.86,;2.15,-8.47,;2.15,-6.93,;3.48,-9.24,;4.82,-8.47,;3.48,-10.78,;.82,,;2.15,-.77,;3.48,,;3.48,1.54,;4.82,2.31,;6.15,1.54,;7.61,2.02,;8.52,.77,;7.61,-.48,;6.15,,;4.82,-.77,;.82,1.54,;.82,10.78,;2.15,11.55,;-.52,11.55,;-1.85,10.78,;-3.19,11.55,;-3.19,13.09,;-4.52,13.86,;-1.85,13.86,;-.52,13.09,)| Show InChI InChI=1S/C50H59ClN8O7S/c1-50(2)19-15-35(44(30-50)33-3-5-36(51)6-4-33)32-57-21-23-58(24-22-57)40-11-13-43(47(28-40)66-41-27-34-16-20-52-48(34)53-31-41)49(60)56-67(63,64)42-12-14-45(46(29-42)59(61)62)55-38-9-7-37(8-10-38)54-39-17-25-65-26-18-39/h3-6,11-14,16,20,27-29,31,37-39,54-55H,7-10,15,17-19,21-26,30,32H2,1-2H3,(H,52,53)(H,56,60)/t37-,38- | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356742
(US10213433, Compound 124 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c(Br)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:28.28,wD:31.35,c:61,(4.25,12.11,;3.48,10.78,;5.02,10.78,;3.48,9.24,;2.15,8.47,;.82,9.24,;-.52,8.47,;-.52,6.93,;-1.85,6.16,;-1.85,4.62,;-.52,3.85,;.82,4.62,;.82,6.16,;-.52,2.31,;-1.85,1.54,;-1.85,,;-.52,-.77,;-.52,-2.31,;-1.85,-3.08,;.82,-3.08,;.82,-4.62,;-.72,-4.62,;2.36,-4.62,;.82,-6.16,;-.52,-6.93,;-.52,-8.47,;.82,-9.24,;.82,-10.78,;-.52,-11.55,;-.52,-13.09,;-1.85,-13.86,;-3.19,-13.09,;-3.19,-11.55,;-1.85,-10.78,;-4.52,-13.86,;-5.85,-13.09,;-7.19,-13.86,;-7.19,-15.4,;-5.85,-16.17,;-4.52,-15.4,;2.15,-8.47,;3.48,-9.24,;2.15,-6.93,;.82,,;2.15,-.77,;3.48,,;3.48,1.54,;4.82,2.31,;6.15,1.54,;7.61,2.02,;8.52,.77,;7.61,-.48,;6.15,,;4.82,-.77,;.82,1.54,;.82,10.78,;2.15,11.55,;-.52,11.55,;-1.85,10.78,;-3.19,11.55,;-3.19,13.09,;-4.52,13.86,;-1.85,13.86,;-.52,13.09,)| Show InChI InChI=1S/C48H55BrClN7O6S/c1-48(2)15-13-34(42(28-48)32-3-5-35(50)6-4-32)31-55-17-19-56(20-18-55)37-9-12-41(44(26-37)62-39-25-33-14-16-51-45(33)52-29-39)46(58)54-64(59,60)40-27-43(49)47(53-30-40)63-38-10-7-36(8-11-38)57-21-23-61-24-22-57/h3-6,9,12,14,16,25-27,29-30,36,38H,7-8,10-11,13,15,17-24,28,31H2,1-2H3,(H,51,52)(H,54,58)/t36-,38- | PDB
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Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356743
(US10213433, Compound 125 | US11369599, Compound 12...)Show SMILES CO[C@H]1CC[C@H](COc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |wU:5.5,wD:2.1,t:48,(-3.85,-16.17,;-2.52,-15.4,;-2.52,-13.86,;-1.18,-13.09,;-1.18,-11.55,;-2.52,-10.78,;-2.52,-9.24,;-1.18,-8.47,;-1.18,-6.93,;-2.52,-6.16,;-2.52,-4.62,;-1.18,-3.85,;.15,-4.62,;.15,-6.16,;1.48,-6.93,;2.82,-6.16,;1.48,-8.47,;-1.18,-2.31,;-2.72,-2.31,;.36,-2.31,;-1.18,-.77,;-2.52,,;-3.85,-.77,;-2.52,1.54,;-3.85,2.31,;-3.85,3.85,;-2.52,4.62,;-1.18,3.85,;-1.18,2.31,;.15,1.54,;1.48,2.31,;1.48,3.85,;2.82,4.62,;4.15,3.85,;5.61,4.33,;6.52,3.08,;5.61,1.83,;4.15,2.31,;2.82,1.54,;-2.52,6.16,;-3.85,6.93,;-3.85,8.47,;-2.52,9.24,;-2.52,10.78,;-1.18,11.55,;-1.18,13.09,;.15,13.86,;1.48,13.09,;2.25,14.42,;3.02,13.09,;1.48,11.55,;.15,10.78,;-2.52,13.86,;-3.85,13.09,;-5.19,13.86,;-5.19,15.4,;-6.52,16.17,;-3.85,16.17,;-2.52,15.4,;-1.18,8.47,;-1.18,6.93,;-3.85,-11.55,;-3.85,-13.09,)| Show InChI InChI=1S/C47H53ClN6O8S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)29-52-20-22-53(23-21-52)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)50-28-38)46(55)51-63(58,59)39-13-15-43(42(26-39)54(56)57)61-30-31-4-11-37(60-3)12-5-31/h6-10,13-15,17,19,24-26,28,31,37H,4-5,11-12,16,18,20-23,27,29-30H2,1-3H3,(H,49,50)(H,51,55)/t31-,37- | PDB
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Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356678
(US10213433, Compound 60 | US11369599, Compound 60 ...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:28.28,wD:31.35,c:63,(3.59,13.27,;2.82,11.93,;4.36,11.93,;2.82,10.39,;1.48,9.63,;.15,10.39,;-1.18,9.63,;-1.18,8.08,;-2.52,7.32,;-2.52,5.78,;-1.18,5,;.15,5.78,;.15,7.32,;-1.18,3.46,;-2.52,2.7,;-2.52,1.16,;-1.18,.38,;-1.18,-1.16,;-2.52,-1.93,;.15,-1.93,;.15,-3.46,;-1.39,-3.46,;1.69,-3.46,;.15,-5,;-1.18,-5.78,;-1.18,-7.32,;.15,-8.08,;.15,-9.63,;-1.18,-10.39,;-1.18,-11.93,;-2.52,-12.71,;-3.85,-11.93,;-3.85,-10.39,;-2.52,-9.63,;-5.19,-12.71,;-5.19,-14.24,;-6.52,-15.01,;-7.85,-14.24,;-7.85,-12.71,;-6.52,-11.93,;1.48,-7.32,;1.48,-5.78,;2.82,-8.08,;4.15,-7.32,;2.82,-9.63,;.15,1.16,;1.48,.38,;2.82,1.16,;2.82,2.7,;4.15,3.46,;5.48,2.7,;6.95,3.17,;7.85,1.93,;6.95,.68,;5.48,1.16,;4.15,.38,;.15,2.7,;.15,11.93,;1.48,12.71,;-1.18,12.71,;-2.52,11.93,;-3.85,12.71,;-3.85,14.24,;-5.19,15.01,;-2.52,15.01,;-1.18,14.24,)| Show InChI InChI=1S/C49H56ClN7O8S/c1-49(2)17-15-35(43(30-49)33-3-5-36(50)6-4-33)32-54-19-21-55(22-20-54)38-9-13-42(46(28-38)65-40-27-34-16-18-51-47(34)52-31-40)48(58)53-66(61,62)41-12-14-45(44(29-41)57(59)60)64-39-10-7-37(8-11-39)56-23-25-63-26-24-56/h3-6,9,12-14,16,18,27-29,31,37,39H,7-8,10-11,15,17,19-26,30,32H2,1-2H3,(H,51,52)(H,53,58)/t37-,39- | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189510
(US10213433, Compound 62 | US11369599, Compound 62 ...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCC#N)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:53| Show InChI InChI=1S/C42H43ClN8O6S/c1-42(2)14-12-30(36(25-42)28-4-6-31(43)7-5-28)27-49-18-20-50(21-19-49)32-8-10-35(39(23-32)57-33-22-29-13-17-46-40(29)47-26-33)41(52)48-58(55,56)34-9-11-37(45-16-3-15-44)38(24-34)51(53)54/h4-11,13,17,22-24,26,45H,3,12,14,16,18-21,25,27H2,1-2H3,(H,46,47)(H,48,52) | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356681
(US10213433, Compound 63 | US11369599, Compound 63 ...)Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H]4CC[C@H](CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)CO1)c1ccc(Cl)cc1 |wU:31.35,28.28,t:4,(3.59,13.27,;2.82,11.93,;4.36,11.93,;1.48,12.71,;.15,11.93,;.15,10.39,;-1.18,9.63,;-1.18,8.08,;-2.52,7.32,;-2.52,5.78,;-1.18,5,;.15,5.78,;.15,7.32,;-1.18,3.46,;-2.52,2.7,;-2.52,1.16,;-1.18,.38,;-1.18,-1.16,;-2.52,-1.93,;.15,-1.93,;.15,-3.46,;-1.39,-3.46,;1.69,-3.46,;.15,-5,;-1.18,-5.78,;-1.18,-7.32,;.15,-8.08,;.15,-9.63,;-1.18,-10.39,;-1.18,-11.93,;-2.52,-12.71,;-3.85,-11.93,;-3.85,-10.39,;-2.52,-9.63,;-5.19,-12.71,;-5.19,-14.24,;-6.52,-15.01,;-7.85,-14.24,;-7.85,-12.71,;-6.52,-11.93,;1.48,-7.32,;1.48,-5.78,;2.82,-8.08,;4.15,-7.32,;2.82,-9.63,;.15,1.16,;1.48,.38,;2.82,1.16,;2.82,2.7,;4.15,3.46,;5.48,2.7,;6.95,3.17,;7.85,1.93,;6.95,.68,;5.48,1.16,;4.15,.38,;.15,2.7,;1.48,9.63,;2.82,10.39,;-1.18,12.71,;-2.52,11.93,;-3.85,12.71,;-3.85,14.24,;-5.19,15.01,;-2.52,15.01,;-1.18,14.24,)| Show InChI InChI=1S/C48H55ClN8O8S/c1-48(2)28-42(32-3-5-35(49)6-4-32)34(31-64-48)30-54-17-19-55(20-18-54)38-11-13-41(45(26-38)65-39-25-33-15-16-50-46(33)51-29-39)47(58)53-66(61,62)40-12-14-43(44(27-40)57(59)60)52-36-7-9-37(10-8-36)56-21-23-63-24-22-56/h3-6,11-16,25-27,29,36-37,52H,7-10,17-24,28,30-31H2,1-2H3,(H,50,51)(H,53,58)/t36-,37+ | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356682
(US10213433, Compound 64 | US11369599, Compound 64 ...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H]4CC[C@@H](CC4)N(CC4CC4)CC4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:28.28,wD:31.35,c:67,(3.3,13.94,;2.53,12.6,;4.07,12.6,;2.53,11.06,;1.2,10.29,;-.13,11.06,;-1.47,10.29,;-1.47,8.75,;-2.8,7.98,;-2.8,6.44,;-1.47,5.67,;-.13,6.44,;-.13,7.98,;-1.47,4.13,;-2.8,3.36,;-2.8,1.82,;-1.47,1.05,;-1.47,-.49,;-2.8,-1.26,;-.13,-1.26,;-.13,-2.8,;-1.67,-2.8,;1.41,-2.8,;-.13,-4.34,;-1.47,-5.11,;-1.47,-6.65,;-.13,-7.42,;-.13,-8.96,;-1.47,-9.73,;-1.47,-11.27,;-2.8,-12.04,;-4.13,-11.27,;-4.13,-9.73,;-2.8,-8.96,;-5.47,-12.04,;-6.8,-11.27,;-6.8,-9.73,;-7.57,-8.39,;-6.03,-8.39,;-5.47,-13.58,;-4.13,-14.35,;-2.59,-14.35,;-3.36,-15.68,;1.2,-6.65,;1.2,-5.11,;2.53,-7.42,;3.87,-6.65,;2.53,-8.96,;-.13,1.82,;1.2,1.05,;2.53,1.82,;2.53,3.36,;3.87,4.13,;5.2,3.36,;6.67,3.84,;7.57,2.59,;6.67,1.35,;5.2,1.82,;3.87,1.05,;-.13,3.36,;-.13,12.6,;1.2,13.37,;-1.47,13.37,;-2.8,12.6,;-4.13,13.37,;-4.13,14.91,;-5.47,15.68,;-2.8,15.68,;-1.47,14.91,)| Show InChI InChI=1S/C53H63ClN8O6S/c1-53(2)21-19-39(47(30-53)37-7-9-40(54)10-8-37)34-59-23-25-60(26-24-59)43-15-17-46(50(28-43)68-44-27-38-20-22-55-51(38)56-31-44)52(63)58-69(66,67)45-16-18-48(49(29-45)62(64)65)57-41-11-13-42(14-12-41)61(32-35-3-4-35)33-36-5-6-36/h7-10,15-18,20,22,27-29,31,35-36,41-42,57H,3-6,11-14,19,21,23-26,30,32-34H2,1-2H3,(H,55,56)(H,58,63)/t41-,42- | PDB
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Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189564
(US10213433, Compound 126 | US11369599, Compound 12...)Show SMILES CC(C)(C)OC(=O)N1CCC(F)(COc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:54| Show InChI InChI=1S/C50H57ClFN7O9S/c1-48(2,3)68-47(61)58-20-17-50(52,18-21-58)32-66-43-13-11-39(28-42(43)59(62)63)69(64,65)55-46(60)40-12-10-37(27-44(40)67-38-26-34-15-19-53-45(34)54-30-38)57-24-22-56(23-25-57)31-35-14-16-49(4,5)29-41(35)33-6-8-36(51)9-7-33/h6-13,15,19,26-28,30H,14,16-18,20-25,29,31-32H2,1-5H3,(H,53,54)(H,55,60) | PDB
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