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Compile Data Set for Download or QSAR

Found 65155 hits with Last Name = 'li' and Initial = 'd'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM356985
PNG
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)
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<0.00100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189799
PNG
(US10213433, Compound 373 | US9174982, 373)
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)
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<0.00100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189800
PNG
(US10213433, Compound 374 | US9174982, 374)
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)
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<0.00100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM356989
PNG
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)
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<0.00100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM356990
PNG
(4-(4-{[2-(4-chlorophenyl)-5-methoxy-5-methylcycloh...)
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<0.00100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189804
PNG
(US10213433, Compound 378 | US9174982, 378)
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|
Show InChI InChI=1/C45H50ClN7O8S/c1-45(59-2)15-11-38(31-3-5-34(46)6-4-31)33(26-45)29-51-17-19-52(20-18-51)35-7-9-39(42(24-35)61-36-23-32-12-16-47-43(32)49-28-36)44(54)50-62(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-60-22-14-30/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)
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<0.00100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147818
PNG
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
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0.00140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147824
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
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0.00150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189567
PNG
(US10213433, Compound 129 | US9174982, 129)
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)
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0.00200n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043393
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1
Show InChI InChI=1S/C24H23N7O5/c25-20-16-9-12(11-28-21(16)31-24(26)30-20)10-27-17-6-5-15(13-3-1-2-4-14(13)17)22(34)29-18(23(35)36)7-8-19(32)33/h1-6,9,11,18,27H,7-8,10H2,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,28,30,31)
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0.00365n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against ritonavir-resistant strains.


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17129
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2)c1Cl |c:32|
Show InChI InChI=1S/C22H18Cl3N5O3S/c1-33-16-7-14(24)6-15(21(31)28-17-3-2-13(23)8-27-17)19(16)29-22(32)20-18(25)12(10-34-20)9-30-5-4-26-11-30/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,29,32)(H,27,28,31)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17127
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2SC)c1Cl |c:32|
Show InChI InChI=1S/C23H20Cl3N5O3S2/c1-34-16-8-14(25)7-15(21(32)29-17-4-3-13(24)9-28-17)19(16)30-22(33)20-18(26)12(11-36-20)10-31-6-5-27-23(31)35-2/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17122
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCC2)c1Cl |t:31|
Show InChI InChI=1S/C24H22Cl3N5O3S/c1-32(19-4-3-7-28-19)11-13-12-36-22(20(13)27)24(34)31-21-16(8-15(26)9-17(21)35-2)23(33)30-18-6-5-14(25)10-29-18/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,31,34)(H,29,30,33)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043396
PNG
(2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-na...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1
Show InChI InChI=1S/C23H22N8O5/c24-19-18-20(31-23(25)30-19)27-10-11(28-18)9-26-15-6-5-14(12-3-1-2-4-13(12)15)21(34)29-16(22(35)36)7-8-17(32)33/h1-6,10,16,26H,7-9H2,(H,29,34)(H,32,33)(H,35,36)(H4,24,25,27,30,31)
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0.00455n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043399
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C25H25N7O5/c1-32(12-13-10-17-21(26)30-25(27)31-22(17)28-11-13)19-8-6-16(14-4-2-3-5-15(14)19)23(35)29-18(24(36)37)7-9-20(33)34/h2-6,8,10-11,18H,7,9,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,26,27,28,30,31)
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0.00465n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00482n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043395
PNG
(2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidi...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C26H27N7O5/c1-13-14(11-29-23-21(13)22(27)31-26(28)32-23)12-33(2)19-9-7-17(15-5-3-4-6-16(15)19)24(36)30-18(25(37)38)8-10-20(34)35/h3-7,9,11,18H,8,10,12H2,1-2H3,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,29,31,32)
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0.00484n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17136
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CCNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C24H21Cl3N6O3S/c1-3-28-24-29-6-7-33(24)11-13-12-37-21(19(13)27)23(35)32-20-16(8-15(26)9-17(20)36-2)22(34)31-18-5-4-14(25)10-30-18/h4-10,12H,3,11H2,1-2H3,(H,28,29)(H,32,35)(H,30,31,34)
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0.00500n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17135
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
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0.00500n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043400
PNG
(2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidi...)
Show SMILES Cc1c(CNc2ccc(C(=O)NC(CCC(O)=O)C(O)=O)c3ccccc23)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C25H25N7O5/c1-12-13(11-29-22-20(12)21(26)31-25(27)32-22)10-28-17-7-6-16(14-4-2-3-5-15(14)17)23(35)30-18(24(36)37)8-9-19(33)34/h2-7,11,18,28H,8-10H2,1H3,(H,30,35)(H,33,34)(H,36,37)(H4,26,27,29,31,32)
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0.00508n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043398
PNG
(2-({4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)ccc2n1
Show InChI InChI=1S/C25H24N6O5/c26-22-17-11-13(5-7-19(17)30-25(27)31-22)12-28-18-8-6-16(14-3-1-2-4-15(14)18)23(34)29-20(24(35)36)9-10-21(32)33/h1-8,11,20,28H,9-10,12H2,(H,29,34)(H,32,33)(H,35,36)(H4,26,27,30,31)
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0.00520n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043394
PNG
(2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-am...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C24H24N8O5/c1-32(11-12-10-27-21-19(28-12)20(25)30-24(26)31-21)17-8-6-15(13-4-2-3-5-14(13)17)22(35)29-16(23(36)37)7-9-18(33)34/h2-6,8,10,16H,7,9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
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0.00522n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17134
PNG
(4-[(2-amino-1H-imidazol-1-yl)methyl]-3-chloro-N-{4...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2N)c1Cl
Show InChI InChI=1S/C22H17Cl3N6O3S/c1-34-15-7-13(24)6-14(20(32)29-16-3-2-12(23)8-28-16)18(15)30-21(33)19-17(25)11(10-35-19)9-31-5-4-27-22(31)26/h2-8,10H,9H2,1H3,(H2,26,27)(H,30,33)(H,28,29,32)
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0.00600n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17111
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl |t:31|
Show InChI InChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.00700n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17137
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2NC(C)C)c1Cl
Show InChI InChI=1S/C25H23Cl3N6O3S/c1-13(2)31-25-29-6-7-34(25)11-14-12-38-22(20(14)28)24(36)33-21-17(8-16(27)9-18(21)37-3)23(35)32-19-5-4-15(26)10-30-19/h4-10,12-13H,11H2,1-3H3,(H,29,31)(H,33,36)(H,30,32,35)
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0.00800n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM356742
PNG
(US10213433, Compound 124 | trans-N-({5-bromo-6-[(4...)
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<0.0100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM356959
PNG
(N-[(5-chloro-6-{[(1R,2S,4R,5R)-5-hydroxy-5-methylb...)
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<0.0100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM356960
PNG
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)
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<0.0100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189773
PNG
(US10213433, Compound 345 | US9174982, 345)
Show SMILES FC1(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC4(CC4)CC3)c3ccc(Cl)cc3)CC2)CCN(CC1)C1COC1 |t:42|
Show InChI InChI=1S/C47H50Cl2FN7O6S/c48-34-3-1-31(2-4-34)40-24-46(10-11-46)9-7-33(40)27-55-17-19-57(20-18-55)35-5-6-39(42(22-35)63-37-21-32-8-14-51-43(32)52-25-37)44(58)54-64(59,60)38-23-41(49)45(53-26-38)62-30-47(50)12-15-56(16-13-47)36-28-61-29-36/h1-6,8,14,21-23,25-26,36H,7,9-13,15-20,24,27-30H2,(H,51,52)(H,54,58)
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<0.0100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM356966
PNG
(N-({5-chloro-6-[(cis-1-fluoro-4-hydroxycyclohexyl)...)
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<0.0100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189779
PNG
(US10213433, Compound 351 | US9174982, 351)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCC5(COC5)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1S/C48H53ClN6O8S/c1-47(2)15-13-35(41(26-47)33-3-5-36(49)6-4-33)28-53-19-21-54(22-20-53)37-7-9-40(44(24-37)63-38-23-34-14-18-50-45(34)51-27-38)46(56)52-64(59,60)39-8-10-43(42(25-39)55(57)58)62-29-32-11-16-48(17-12-32)30-61-31-48/h3-10,14,18,23-25,27,32H,11-13,15-17,19-22,26,28-31H2,1-2H3,(H,50,51)(H,52,56)
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<0.0100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189684
PNG
(US10213433, Compound 254 | US9174982, 254)
Show SMILES COCCOCCN1CC[C@H](C1)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 |t:54|
Show InChI InChI=1S/C48H57ClN8O8S/c1-48(2)15-12-35(42(29-48)33-4-6-36(49)7-5-33)31-55-18-20-56(21-19-55)38-8-10-41(45(27-38)65-39-26-34-13-16-50-46(34)51-30-39)47(58)53-66(61,62)40-9-11-43(44(28-40)57(59)60)52-37-14-17-54(32-37)22-23-64-25-24-63-3/h4-11,13,16,26-28,30,37,52H,12,14-15,17-25,29,31-32H2,1-3H3,(H,50,51)(H,53,58)/t37-/m1/s1
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<0.0100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189685
PNG
(US10213433, Compound 255 | US9174982, 255)
Show SMILES CN(C)CC(=O)N1CC[C@H](C1)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 |t:53|
Show InChI InChI=1S/C47H54ClN9O7S/c1-47(2)16-13-33(40(26-47)31-5-7-34(48)8-6-31)28-54-19-21-55(22-20-54)36-9-11-39(43(24-36)64-37-23-32-14-17-49-45(32)50-27-37)46(59)52-65(62,63)38-10-12-41(42(25-38)57(60)61)51-35-15-18-56(29-35)44(58)30-53(3)4/h5-12,14,17,23-25,27,35,51H,13,15-16,18-22,26,28-30H2,1-4H3,(H,49,50)(H,52,59)/t35-/m1/s1
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<0.0100n/an/an/an/an/an/an/an/a



Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189686
PNG
(US10213433, Compound 256 | US9174982, 256)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CN(C4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59|
Show InChI InChI=1S/C45H49ClN8O7S/c1-45(2)13-11-31(39(22-45)29-3-5-32(46)6-4-29)24-51-15-17-52(18-16-51)34-7-9-38(42(20-34)61-36-19-30-12-14-47-43(30)48-23-36)44(55)50-62(58,59)37-8-10-40(41(21-37)54(56)57)49-33-25-53(26-33)35-27-60-28-35/h3-10,12,14,19-21,23,33,35,49H,11,13,15-18,22,24-28H2,1-2H3,(H,47,48)(H,50,55)
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Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189688
PNG
(US10213433, Compound 258 | US9174982, 258)
Show SMILES CN(C)CC(=O)N1CCO[C@H](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)C1 |t:53|
Show InChI InChI=1S/C48H56ClN9O8S/c1-48(2)15-13-34(41(26-48)32-5-7-35(49)8-6-32)29-55-17-19-56(20-18-55)36-9-11-40(44(24-36)66-37-23-33-14-16-50-46(33)52-27-37)47(60)53-67(63,64)39-10-12-42(43(25-39)58(61)62)51-28-38-30-57(21-22-65-38)45(59)31-54(3)4/h5-12,14,16,23-25,27,38,51H,13,15,17-22,26,28-31H2,1-4H3,(H,50,52)(H,53,60)/t38-/m1/s1
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Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189689
PNG
(US10213433, Compound 259 | US9174982, 259)
Show SMILES CN(C)CC(=O)N1CCO[C@@H](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)C1 |t:53|
Show InChI InChI=1S/C48H56ClN9O8S/c1-48(2)15-13-34(41(26-48)32-5-7-35(49)8-6-32)29-55-17-19-56(20-18-55)36-9-11-40(44(24-36)66-37-23-33-14-16-50-46(33)52-27-37)47(60)53-67(63,64)39-10-12-42(43(25-39)58(61)62)51-28-38-30-57(21-22-65-38)45(59)31-54(3)4/h5-12,14,16,23-25,27,38,51H,13,15,17-22,26,28-31H2,1-4H3,(H,50,52)(H,53,60)/t38-/m0/s1
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Amgen





J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189692
PNG
(US10213433, Compound 262 | US9174982, 262)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(CC#N)C4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58|
Show InChI InChI=1S/C45H48ClN9O6S/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,11,13-14,17-22,26,28-29H2,1-2H3,(H,48,49)(H,51,56)/t34-/m1/s1
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189695
PNG
(US10213433, Compound 265 | US9174982, 265)
Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CCC3(CCN(CC3)C(CF)CF)C2)c2ccc(Cl)cc2)CC1 |t:49|
Show InChI InChI=1S/C50H57ClF2N8O7S/c51-38-3-1-35(2-4-38)43-9-13-50(14-17-59(18-15-50)40(29-52)30-53)28-37(43)33-58-19-21-60(22-20-58)39-5-7-44(47(26-39)68-41-25-36-10-16-54-48(36)56-32-41)49(62)57-69(65,66)42-6-8-45(46(27-42)61(63)64)55-31-34-11-23-67-24-12-34/h1-8,10,16,25-27,32,34,40,55H,9,11-15,17-24,28-31,33H2,(H,54,56)(H,57,62)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189696
PNG
(US10213433, Compound 266 | US9174982, 266)
Show SMILES CC(C)N1CCC2(CC1)CCC(=C(CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c1)C2)c1ccc(Cl)cc1 |t:12|
Show InChI InChI=1S/C50H59ClN8O7S/c1-34(2)57-19-16-50(17-20-57)15-11-43(36-3-5-39(51)6-4-36)38(30-50)33-56-21-23-58(24-22-56)40-7-9-44(47(28-40)66-41-27-37-12-18-52-48(37)54-32-41)49(60)55-67(63,64)42-8-10-45(46(29-42)59(61)62)53-31-35-13-25-65-26-14-35/h3-10,12,18,27-29,32,34-35,53H,11,13-17,19-26,30-31,33H2,1-2H3,(H,52,54)(H,55,60)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189698
PNG
(US10213433, Compound 268 | US9174982, 268)
Show SMILES CC(C)N1CCC2(CC1)CCC(=C(CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c1)C2)c1ccc(Cl)cc1 |t:12|
Show InChI InChI=1S/C49H57Cl2N7O6S/c1-33(2)57-17-14-49(15-18-57)13-9-42(35-3-5-38(50)6-4-35)37(28-49)31-56-19-21-58(22-20-56)39-7-8-43(45(26-39)64-40-25-36-10-16-52-46(36)53-29-40)47(59)55-65(60,61)41-27-44(51)48(54-30-41)63-32-34-11-23-62-24-12-34/h3-8,10,16,25-27,29-30,33-34H,9,11-15,17-24,28,31-32H2,1-2H3,(H,52,53)(H,55,59)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189700
PNG
(US10213433, Compound 270 | US9174982, 270)
Show SMILES CN(C)CC(=O)N1CCC(F)(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:51|
Show InChI InChI=1S/C48H55Cl2FN8O6S/c1-47(2)13-11-34(40(26-47)32-5-7-35(49)8-6-32)29-57-19-21-58(22-20-57)36-9-10-39(42(24-36)65-37-23-33-12-16-52-44(33)53-27-37)45(61)55-66(62,63)38-25-41(50)46(54-28-38)64-31-48(51)14-17-59(18-15-48)43(60)30-56(3)4/h5-10,12,16,23-25,27-28H,11,13-15,17-22,26,29-31H2,1-4H3,(H,52,53)(H,55,61)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189705
PNG
(US10213433, Compound 275 | US9174982, 275)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCCOC4CCOC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58|
Show InChI InChI=1/C45H49ClN6O9S/c1-45(2)14-11-32(39(26-45)30-3-5-33(46)6-4-30)28-50-16-18-51(19-17-50)34-7-9-38(42(24-34)61-36-23-31-12-15-47-43(31)48-27-36)44(53)49-62(56,57)37-8-10-41(40(25-37)52(54)55)60-22-21-59-35-13-20-58-29-35/h3-10,12,15,23-25,27,35H,11,13-14,16-22,26,28-29H2,1-2H3,(H,47,48)(H,49,53)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189706
PNG
(US10213433, Compound 276 | US9174982, 276)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CC[C@@H](CC4)C#N)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:29.29,wD:32.36,c:59,(8.2,-9.06,;7.39,-7.76,;8.93,-7.81,;7.39,-6.22,;6.05,-5.45,;4.72,-6.22,;3.39,-5.45,;3.39,-3.91,;4.72,-3.14,;4.72,-1.6,;3.39,-.83,;2.05,-1.6,;2.05,-3.14,;3.39,.71,;4.72,1.48,;4.72,3.02,;3.39,3.79,;3.39,5.33,;4.72,6.1,;2.05,6.1,;2.05,7.64,;2.05,9.18,;3.59,7.64,;.51,7.64,;-.26,6.31,;-1.8,6.31,;-2.57,7.64,;-4.11,7.64,;-4.88,6.31,;-6.42,6.31,;-7.19,4.97,;-8.73,4.97,;-9.5,6.31,;-8.73,7.64,;-7.19,7.64,;-11.04,6.31,;-12.58,6.31,;-1.8,8.98,;-.26,8.98,;-2.57,10.31,;-1.8,11.64,;-4.11,10.31,;2.05,3.02,;.72,3.79,;-.61,3.02,;-.61,1.48,;-1.95,.71,;-3.28,1.48,;-4.75,1.01,;-5.65,2.25,;-4.75,3.5,;-3.28,3.02,;-1.95,3.79,;2.05,1.48,;4.72,-7.76,;6.05,-8.53,;3.39,-8.53,;3.39,-10.07,;2.05,-10.84,;.72,-10.07,;-.61,-10.84,;.72,-8.53,;2.05,-7.76,)|
Show InChI InChI=1S/C47H51ClN8O6S/c1-47(2)17-15-35(41(26-47)33-7-9-36(48)10-8-33)30-54-19-21-55(22-20-54)37-11-13-40(44(24-37)62-38-23-34-16-18-50-45(34)52-29-38)46(57)53-63(60,61)39-12-14-42(43(25-39)56(58)59)51-28-32-5-3-31(27-49)4-6-32/h7-14,16,18,23-25,29,31-32,51H,3-6,15,17,19-22,26,28,30H2,1-2H3,(H,50,52)(H,53,57)/t31-,32-
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189707
PNG
(US10213433, Compound 277 | US9174982, 277)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC4)C4COC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1S/C47H52Cl2FN7O6S/c1-46(2)11-9-33(40(24-46)31-3-5-34(48)6-4-31)27-55-17-19-57(20-18-55)35-7-8-39(42(22-35)63-37-21-32-10-14-51-43(32)52-25-37)44(58)54-64(59,60)38-23-41(49)45(53-26-38)62-30-47(50)12-15-56(16-13-47)36-28-61-29-36/h3-8,10,14,21-23,25-26,36H,9,11-13,15-20,24,27-30H2,1-2H3,(H,51,52)(H,54,58)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189712
PNG
(US10213433, Compound 282 | US9174982, 282)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC4)C(CF)CF)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1S/C47H52Cl2F3N7O5S/c1-46(2)11-9-33(40(24-46)31-3-5-34(48)6-4-31)29-57-17-19-59(20-18-57)35-7-8-39(42(22-35)64-37-21-32-10-14-53-43(32)54-27-37)44(60)56-65(61,62)38-23-41(49)45(55-28-38)63-30-47(52)12-15-58(16-13-47)36(25-50)26-51/h3-8,10,14,21-23,27-28,36H,9,11-13,15-20,24-26,29-30H2,1-2H3,(H,53,54)(H,56,60)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189713
PNG
(US10213433, Compound 283 | US9174982, 283)
Show SMILES CN1CCC(F)(COc2ccc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:46|
Show InChI InChI=1S/C46H51Cl2FN6O5S/c1-45(2)14-12-33(39(27-45)31-4-6-34(47)7-5-31)29-54-20-22-55(23-21-54)35-8-10-38(42(25-35)60-36-24-32-13-17-50-43(32)51-28-36)44(56)52-61(57,58)37-9-11-41(40(48)26-37)59-30-46(49)15-18-53(3)19-16-46/h4-11,13,17,24-26,28H,12,14-16,18-23,27,29-30H2,1-3H3,(H,50,51)(H,52,56)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189715
PNG
(US10213433, Compound 285 | US9174982, 285)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC(F)F)CC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:60|
Show InChI InChI=1S/C46H50Cl2F3N7O5S/c1-45(2)11-9-32(38(24-45)30-3-5-33(47)6-4-30)27-57-17-19-58(20-18-57)34-7-8-37(40(22-34)63-35-21-31-10-14-52-42(31)53-25-35)43(59)55-64(60,61)36-23-39(48)44(54-26-36)62-29-46(51)12-15-56(16-13-46)28-41(49)50/h3-8,10,14,21-23,25-26,41H,9,11-13,15-20,24,27-29H2,1-2H3,(H,52,53)(H,55,59)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189716
PNG
(US10213433, Compound 286 | US9174982, 286)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:56|
Show InChI InChI=1S/C45H48Cl2FN5O6S/c1-44(2)13-11-32(38(26-44)30-3-5-33(46)6-4-30)28-52-17-19-53(20-18-52)34-7-9-37(41(24-34)59-35-23-31-12-16-49-42(31)50-27-35)43(54)51-60(55,56)36-8-10-40(39(47)25-36)58-29-45(48)14-21-57-22-15-45/h3-10,12,16,23-25,27H,11,13-15,17-22,26,28-29H2,1-2H3,(H,49,50)(H,51,54)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189720
PNG
(US10213433, Compound 290 | US9174982, 290)
Show SMILES CC1CN(CCN1CC1=C(CC(C)(C)CC1)c1ccc(Cl)cc1)c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c(c2)[N+]([O-])=O)c(Oc2cnc3[nH]ccc3c2)c1 |t:9|
Show InChI InChI=1/C46H52ClN7O7S/c1-30-28-53(19-18-52(30)29-34-12-16-46(2,3)25-40(34)32-4-6-35(47)7-5-32)36-8-10-39(43(23-36)61-37-22-33-13-17-48-44(33)50-27-37)45(55)51-62(58,59)38-9-11-41(42(24-38)54(56)57)49-26-31-14-20-60-21-15-31/h4-11,13,17,22-24,27,30-31,49H,12,14-16,18-21,25-26,28-29H2,1-3H3,(H,48,50)(H,51,55)
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J Med Chem 50: 4351-4373 (2007)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
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