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Patent code US10308644

Compile Data Set for Download or QSAR

Found 271 hits of Enzyme Inhibition Constant Data   
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
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395389
PNG
((S)-1-((7-chloro-2-(2′-chloro-3′-(5-((...)
Show SMILES Cc1c(cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@H](O)C3)cn2)c1Cl)-c1nc2cc(CN3CCCC[C@H]3C(O)=O)cc(Cl)c2o1
Show InChI InChI=1S/C38H37Cl2N5O5/c1-22-26(28-8-5-9-30(34(28)40)42-36(47)31-12-11-23(18-41-31)19-44-15-13-25(46)21-44)6-4-7-27(22)37-43-32-17-24(16-29(39)35(32)50-37)20-45-14-3-2-10-33(45)38(48)49/h4-9,11-12,16-18,25,33,46H,2-3,10,13-15,19-21H2,1H3,(H,42,47)(H,48,49)/t25-,33-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395390
PNG
((S)-1-((7-chloro-2-(3′-((3-(((2-hydroxyethyl...)
Show SMILES Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCC[C@H]4C(O)=O)cc(Cl)c3o2)c1C
Show InChI InChI=1S/C39H39ClN6O4/c1-23-28(29-8-6-10-32(24(29)2)44-37-35-27(12-13-42-37)17-26(21-43-35)20-41-14-16-47)7-5-9-30(23)38-45-33-19-25(18-31(40)36(33)50-38)22-46-15-4-3-11-34(46)39(48)49/h5-10,12-13,17-19,21,34,41,47H,3-4,11,14-16,20,22H2,1-2H3,(H,42,44)(H,48,49)/t34-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395400
PNG
((R)-1-((7-cyano-2-(2,2′-dimethyl-3′-(p...)
Show SMILES Cc1c(Nc2ncnc3cccnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C35H29N7O3/c1-20-25(26-7-4-9-28(21(26)2)40-33-31-29(38-19-39-33)10-5-12-37-31)6-3-8-27(20)34-41-30-15-22(14-24(16-36)32(30)45-34)17-42-13-11-23(18-42)35(43)44/h3-10,12,14-15,19,23H,11,13,17-18H2,1-2H3,(H,43,44)(H,38,39,40)/t23-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395416
PNG
((R)-1-((7-chloro-2-(2′-chloro-3′-(3-((...)
Show SMILES Cc1c(cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)c1Cl)-c1nc2cc(CN3CC[C@H](C3)C(O)=O)cc(Cl)c2o1
Show InChI InChI=1S/C39H36Cl2N6O4/c1-22-28(4-2-5-29(22)38-45-33-16-23(15-31(40)36(33)51-38)18-46-12-9-26(20-46)39(49)50)30-6-3-7-32(34(30)41)44-37-35-25(8-11-42-37)14-24(17-43-35)19-47-13-10-27(48)21-47/h2-8,11,14-17,26-27,48H,9-10,12-13,18-21H2,1H3,(H,42,44)(H,49,50)/t26-,27+/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395422
PNG
((S)-1-((7-cyano-2-(3′-(3-(((S)-3-hydroxypyrr...)
Show SMILES Cc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C41H39N7O4/c1-24-31(6-3-8-33(24)40-46-35-18-26(16-29(19-42)38(35)52-40)22-48-14-5-10-36(48)41(50)51)32-7-4-9-34(25(32)2)45-39-37-28(11-13-43-39)17-27(20-44-37)21-47-15-12-30(49)23-47/h3-4,6-9,11,13,16-18,20,30,36,49H,5,10,12,14-15,21-23H2,1-2H3,(H,43,45)(H,50,51)/t30-,36-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395435
PNG
((R)-1-((2-(2′-chloro-3′-(4-(ethyl(2-hy...)
Show SMILES CCN(CCO)C1CCN(CC1)c1cccc(c1Cl)-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C36H40ClN5O4/c1-3-41(16-17-43)27-11-14-42(15-12-27)32-9-5-8-30(33(32)37)28-6-4-7-29(23(28)2)35-39-31-19-24(18-26(20-38)34(31)46-35)21-40-13-10-25(22-40)36(44)45/h4-9,18-19,25,27,43H,3,10-17,21-22H2,1-2H3,(H,44,45)/t25-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395442
PNG
((R)-1-((2-(2′-chloro-2-methyl-3′-(5-me...)
Show SMILES CN1Cc2cn(nc2C1)-c1cccc(c1Cl)-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C33H29ClN6O3/c1-19-24(26-7-4-8-29(30(26)34)40-17-23-15-38(2)18-28(23)37-40)5-3-6-25(19)32-36-27-12-20(11-22(13-35)31(27)43-32)14-39-10-9-21(16-39)33(41)42/h3-8,11-12,17,21H,9-10,14-16,18H2,1-2H3,(H,41,42)/t21-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395467
PNG
((R)-1-((7-cyano-2-(2,2′-dimethyl-3′-(4...)
Show SMILES CN1CCc2nc(sc2C1(C)C)-c1cccc(c1C)-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C37H37N5O3S/c1-21-26(27-9-7-11-29(22(27)2)35-40-30-13-14-41(5)37(3,4)33(30)46-35)8-6-10-28(21)34-39-31-17-23(16-25(18-38)32(31)45-34)19-42-15-12-24(20-42)36(43)44/h6-11,16-17,24H,12-15,19-20H2,1-5H3,(H,43,44)/t24-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395500
PNG
((R)-1-((7-cyano-2-(3′-(5-(2-((S)-3-hydroxypy...)
Show SMILES Cc1c(cccc1-c1cccc(-c2nc3CN(Cc3s2)C(=O)CN2CC[C@H](O)C2)c1C)-c1nc2cc(CN3CC[C@H](C3)C(O)=O)cc(C#N)c2o1
Show InChI InChI=1S/C39H38N6O5S/c1-22-28(5-3-7-30(22)37-41-32-14-24(13-26(15-40)36(32)50-37)16-43-11-9-25(17-43)39(48)49)29-6-4-8-31(23(29)2)38-42-33-19-45(20-34(33)51-38)35(47)21-44-12-10-27(46)18-44/h3-8,13-14,25,27,46H,9-12,16-21H2,1-2H3,(H,48,49)/t25-,27+/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395514
PNG
((R)-1-((7-cyano-2-(3′-(5-(2-((R)-3-hydroxypy...)
Show SMILES Cc1c(cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C)-c1nc2CN(Cc2o1)C(=O)CN1CC[C@@H](O)C1
Show InChI InChI=1S/C39H38N6O6/c1-22-28(5-3-7-30(22)37-42-33-19-45(20-34(33)50-37)35(47)21-44-12-10-27(46)18-44)29-6-4-8-31(23(29)2)38-41-32-14-24(13-26(15-40)36(32)51-38)16-43-11-9-25(17-43)39(48)49/h3-8,13-14,25,27,46H,9-12,16-21H2,1-2H3,(H,48,49)/t25-,27-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395521
PNG
((S)-1-(2-(2-(3′-(7-cyano-5-(((R)-3-hydroxypy...)
Show SMILES Cc1c(cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](O)C4)cc(C#N)c3o2)c1C)-c1nc2CN(Cc2o1)C(=O)CN1CCCC[C@H]1C(O)=O
Show InChI InChI=1S/C40H40N6O6/c1-23-28(7-5-9-30(23)38-43-33-20-46(21-35(33)51-38)36(48)22-45-13-4-3-11-34(45)40(49)50)29-8-6-10-31(24(29)2)39-42-32-16-25(15-26(17-41)37(32)52-39)18-44-14-12-27(47)19-44/h5-10,15-16,27,34,47H,3-4,11-14,18-22H2,1-2H3,(H,49,50)/t27-,34+/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395532
PNG
((S)-1-((7-cyano-2-(3′-((4-(((S)-3-hydroxypyr...)
Show SMILES Cc1c(Nc2nccc3c(CN4CC[C@H](O)C4)ccnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C41H39N7O4/c1-24-31(5-3-7-33(24)40-46-36-18-26(17-29(19-42)38(36)52-40)20-47-15-11-28(22-47)41(50)51)32-6-4-8-35(25(32)2)45-39-37-34(10-14-44-39)27(9-13-43-37)21-48-16-12-30(49)23-48/h3-10,13-14,17-18,28,30,49H,11-12,15-16,20-23H2,1-2H3,(H,44,45)(H,50,51)/t28-,30-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395534
PNG
((R)-1-((7-cyano-2-(3′-((3-((((S)-2-hydroxypr...)
Show SMILES C[C@H](O)CNCc1cnc2c(Nc3cccc(c3C)-c3cccc(-c4nc5cc(CN6CC[C@H](C6)C(O)=O)cc(C#N)c5o4)c3C)nccc2c1
Show InChI InChI=1S/C40H39N7O4/c1-23(48)18-42-19-27-15-28-10-12-43-38(36(28)44-20-27)45-34-9-5-7-32(25(34)3)31-6-4-8-33(24(31)2)39-46-35-16-26(14-30(17-41)37(35)51-39)21-47-13-11-29(22-47)40(49)50/h4-10,12,14-16,20,23,29,42,48H,11,13,18-19,21-22H2,1-3H3,(H,43,45)(H,49,50)/t23-,29+/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395551
PNG
((3R)-1-((2-(2'-chloro-3'-(1,6- dimethyl-4,5,6,7-te...)
Show SMILES CC1Cc2c(CN1)nc(C(=O)Nc1cccc(c1Cl)-c1cccc(-c3nc4cc(CN5CC[C@](C)(C5)C(O)=O)cc(C#N)c4o3)c1C)n2C
Show InChI InChI=1S/C37H36ClN7O4/c1-20-13-30-29(17-40-20)41-33(44(30)4)34(46)42-27-10-6-9-26(31(27)38)24-7-5-8-25(21(24)2)35-43-28-15-22(14-23(16-39)32(28)49-35)18-45-12-11-37(3,19-45)36(47)48/h5-10,14-15,20,40H,11-13,17-19H2,1-4H3,(H,42,46)(H,47,48)/t20?,37-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395554
PNG
((R)-1-((7-cyano-2-(3′-(3-(4,5-dihydro-1H-imi...)
Show SMILES Cc1c(Nc2nccc3cc(cnc23)C2=NCCN2)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C39H34N8O3/c1-22-29(30-6-4-8-32(23(30)2)45-37-34-25(9-11-41-37)17-28(19-44-34)36-42-12-13-43-36)5-3-7-31(22)38-46-33-16-24(15-27(18-40)35(33)50-38)20-47-14-10-26(21-47)39(48)49/h3-9,11,15-17,19,26H,10,12-14,20-21H2,1-2H3,(H,41,45)(H,42,43)(H,48,49)/t26-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395561
PNG
(2-((R)-1-((7-cyano-2-(3'-(3- (((R)-3-hydroxypyrrol...)
Show SMILES Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](CC(O)=O)C4)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C42H41N7O4/c1-25-33(5-3-7-35(25)42-47-37-17-28(15-31(19-43)40(37)53-42)22-48-13-10-27(21-48)18-38(51)52)34-6-4-8-36(26(34)2)46-41-39-30(9-12-44-41)16-29(20-45-39)23-49-14-11-32(50)24-49/h3-9,12,15-17,20,27,32,50H,10-11,13-14,18,21-24H2,1-2H3,(H,44,46)(H,51,52)/t27-,32-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395564
PNG
(2-((7-cyano-2-(3'-(3-(((R)-3- hydroxypyrrolidin-1-...)
Show SMILES Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC5CC4CC5C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C43H41N7O4/c1-24-33(34-6-4-8-37(25(34)2)47-41-39-28(9-11-45-41)14-27(19-46-39)20-49-12-10-32(51)23-49)5-3-7-35(24)42-48-38-15-26(13-29(18-44)40(38)54-42)21-50-22-30-16-31(50)17-36(30)43(52)53/h3-9,11,13-15,19,30-32,36,51H,10,12,16-17,20-23H2,1-2H3,(H,45,47)(H,52,53)/t30?,31?,32-,36?/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395575
PNG
((R)-1-((2-(2'-chloro- 3'-(3-(((R)-3-hydroxy pyrrol...)
Show SMILES Cc1c(cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl)-c1nc2cc(CN3CC[C@](C)(C3)C(O)=O)cc(C#N)c2o1
Show InChI InChI=1S/C41H38ClN7O4/c1-24-30(5-3-6-31(24)39-47-34-17-25(15-28(18-43)37(34)53-39)20-49-14-11-41(2,23-49)40(51)52)32-7-4-8-33(35(32)42)46-38-36-27(9-12-44-38)16-26(19-45-36)21-48-13-10-29(50)22-48/h3-9,12,15-17,19,29,50H,10-11,13-14,20-23H2,1-2H3,(H,44,46)(H,51,52)/t29-,41-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395580
PNG
((R)-1-((7-cyano-2- (3'-(3-(((R)-2- hydroxypropyl- ...)
Show SMILES C[C@@H](O)CNCc1cnc2c(Nc3cccc(c3C)-c3cccc(-c4nc5cc(CN6CC[C@](C)(C6)C(O)=O)cc(C#N)c5o4)c3C)nccc2c1
Show InChI InChI=1S/C41H41N7O4/c1-24(49)19-43-20-28-16-29-11-13-44-38(36(29)45-21-28)46-34-10-6-8-32(26(34)3)31-7-5-9-33(25(31)2)39-47-35-17-27(15-30(18-42)37(35)52-39)22-48-14-12-41(4,23-48)40(50)51/h5-11,13,15-17,21,24,43,49H,12,14,19-20,22-23H2,1-4H3,(H,44,46)(H,50,51)/t24-,41-/m1/s1
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Assay Description
TBD


US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395589
PNG
((S)-1-((7-cyano-2-(3′-(3-((1-hydroxypropan-2...)
Show SMILES C[C@@H](CO)NCc1cnc2c(Nc3cccc(c3C)-c3cccc(-c4nc5cc(CN6CCC(CC6)C(O)=O)cc(C#N)c5o4)c3C)nccc2c1
Show InChI InChI=1S/C41H41N7O4/c1-24(23-49)44-20-28-17-30-10-13-43-39(37(30)45-21-28)46-35-9-5-7-33(26(35)3)32-6-4-8-34(25(32)2)40-47-36-18-27(16-31(19-42)38(36)52-40)22-48-14-11-29(12-15-48)41(50)51/h4-10,13,16-18,21,24,29,44,49H,11-12,14-15,20,22-23H2,1-3H3,(H,43,46)(H,50,51)/t24-/m0/s1
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TBD


US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395590
PNG
((R)-1-((7-cyano-2- (3'-(3-((1-hydroxy- propan-2-yl...)
Show SMILES C[C@H](CO)NCc1cnc2c(Nc3cccc(c3C)-c3cccc(-c4nc5cc(CN6CCC(CC6)C(O)=O)cc(C#N)c5o4)c3C)nccc2c1
Show InChI InChI=1S/C41H41N7O4/c1-24(23-49)44-20-28-17-30-10-13-43-39(37(30)45-21-28)46-35-9-5-7-33(26(35)3)32-6-4-8-34(25(32)2)40-47-36-18-27(16-31(19-42)38(36)52-40)22-48-14-11-29(12-15-48)41(50)51/h4-10,13,16-18,21,24,29,44,49H,11-12,14-15,20,22-23H2,1-3H3,(H,43,46)(H,50,51)/t24-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395595
PNG
((R)-1-((7-cyano-2- (3'-(7-((3-hydroxy- pyrrolidin-...)
Show SMILES Cc1c(Nc2ncnc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(CC4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C41H40N8O4/c1-24-31(5-3-7-33(24)40-47-36-16-26(15-29(18-42)38(36)53-40)20-48-12-9-28(10-13-48)41(51)52)32-6-4-8-34(25(32)2)46-39-37-35(44-23-45-39)17-27(19-43-37)21-49-14-11-30(50)22-49/h3-8,15-17,19,23,28,30,50H,9-14,20-22H2,1-2H3,(H,51,52)(H,44,45,46)/t30-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395614
PNG
((R)-1-((7-cyano- 2-(3'-(5-(2-(((R)- 1-hydroxypropa...)
Show SMILES C[C@H](CO)N(C)CC(=O)N1Cc2nc(sc2C1)-c1cccc(c1C)-c1cccc(-c2nc3cc(CN4CC[C@](C)(C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C40H42N6O5S/c1-23(21-47)44(5)20-35(48)46-18-33-34(19-46)52-38(43-33)31-11-7-9-29(25(31)3)28-8-6-10-30(24(28)2)37-42-32-15-26(14-27(16-41)36(32)51-37)17-45-13-12-40(4,22-45)39(49)50/h6-11,14-15,23,47H,12-13,17-22H2,1-5H3,(H,49,50)/t23-,40-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395622
PNG
(2-((7-cyano-2- (3'-(5-(2-(((S)-1- hydroxypropan-2-...)
Show SMILES C[C@@H](CO)N(C)CC(=O)N1Cc2nc(sc2C1)-c1cccc(c1C)-c1cccc(-c2nc3cc(CN4CC5(CC(C5)C(O)=O)C4)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C41H42N6O5S/c1-23(20-48)45(4)19-36(49)47-17-34-35(18-47)53-39(44-34)32-10-6-8-30(25(32)3)29-7-5-9-31(24(29)2)38-43-33-12-26(11-27(15-42)37(33)52-38)16-46-21-41(22-46)13-28(14-41)40(50)51/h5-12,23,28,48H,13-14,16-22H2,1-4H3,(H,50,51)/t23-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395625
PNG
(2-((7-cyano-2-(3'- (5-(2-(dimethyl- amino)acetyl)-...)
Show SMILES CN(C)CC(=O)N1Cc2nc(sc2C1)-c1cccc(c1C)-c1cccc(-c2nc3cc(CN4CC5(CC4C5)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C38H36N6O4S/c1-21-26(27-8-6-10-29(22(27)2)36-41-31-17-43(18-32(31)49-36)33(45)19-42(3)4)7-5-9-28(21)35-40-30-12-23(11-24(15-39)34(30)48-35)16-44-20-38(37(46)47)13-25(44)14-38/h5-12,25H,13-14,16-20H2,1-4H3,(H,46,47)
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395626
PNG
(1-((7-cyano-2-(3'- (5-(2-(dimethyl- amino)acetyl)-...)
Show SMILES CN(C)CC(=O)N1Cc2nc(sc2C1)-c1cccc(c1C)-c1cccc(-c2nc3cc(CN4CCC(CC4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C38H38N6O4S/c1-22-27(28-8-6-10-30(23(28)2)37-41-32-19-44(20-33(32)49-37)34(45)21-42(3)4)7-5-9-29(22)36-40-31-16-24(15-26(17-39)35(31)48-36)18-43-13-11-25(12-14-43)38(46)47/h5-10,15-16,25H,11-14,18-21H2,1-4H3,(H,46,47)
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395634
PNG
(1-((7-cyano-2-(3'- (5-(N-ethyl-N- methylglycyl)- 5...)
Show SMILES CCN(C)CC(=O)N1Cc2nc(oc2C1)-c1cccc(c1C)-c1cccc(-c2nc3cc(CN4CCC(CC4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C39H40N6O5/c1-5-43(4)22-35(46)45-20-33-34(21-45)49-37(42-33)30-10-6-8-28(23(30)2)29-9-7-11-31(24(29)3)38-41-32-17-25(16-27(18-40)36(32)50-38)19-44-14-12-26(13-15-44)39(47)48/h6-11,16-17,26H,5,12-15,19-22H2,1-4H3,(H,47,48)
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395651
PNG
(US10308644, Example 261 | trans-4-((2-(2-chloro-3&...)
Show SMILES Cc1c(cccc1-c1cccc(NC(=O)c2nc3CN(C[C@H]4CC[C@@H](CC4)C(O)=O)CCc3n2C)c1Cl)-c1nc2cc(CN3CC[C@@H](O)C3)cc(C#N)c2o1
Show InChI InChI=1S/C42H44ClN7O5/c1-24-30(5-3-6-31(24)41-47-34-18-26(17-28(19-44)38(34)55-41)21-49-15-13-29(51)22-49)32-7-4-8-33(37(32)43)46-40(52)39-45-35-23-50(16-14-36(35)48(39)2)20-25-9-11-27(12-10-25)42(53)54/h3-8,17-18,25,27,29,51H,9-16,20-23H2,1-2H3,(H,46,52)(H,53,54)/t25-,27-,29-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395656
PNG
(US10308644, Example 266 | cis-4-((2-(2-chloro- 3'-...)
Show SMILES Cc1c(cccc1-c1cccc(NC(=O)c2nc3CN(C[C@H]4CC[C@H](CC4)C(O)=O)CCc3n2C)c1Cl)-c1nc2cc(CN3CC[C@@H](O)C3)cc(C#N)c2o1
Show InChI InChI=1S/C42H44ClN7O5/c1-24-30(5-3-6-31(24)41-47-34-18-26(17-28(19-44)38(34)55-41)21-49-15-13-29(51)22-49)32-7-4-8-33(37(32)43)46-40(52)39-45-35-23-50(16-14-36(35)48(39)2)20-25-9-11-27(12-10-25)42(53)54/h3-8,17-18,25,27,29,51H,9-16,20-23H2,1-2H3,(H,46,52)(H,53,54)/t25-,27+,29-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395392
PNG
((S)-1-((7-chloro-2-(3′-((3-(((S)-3-hydroxypy...)
Show SMILES Cc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCC[C@H]4C(O)=O)cc(Cl)c3o2)c1C
Show InChI InChI=1S/C41H41ClN6O4/c1-24-30(7-5-9-32(24)40-46-35-19-26(18-33(42)38(35)52-40)22-48-15-4-3-11-36(48)41(50)51)31-8-6-10-34(25(31)2)45-39-37-28(12-14-43-39)17-27(20-44-37)21-47-16-13-29(49)23-47/h5-10,12,14,17-20,29,36,49H,3-4,11,13,15-16,21-23H2,1-2H3,(H,43,45)(H,50,51)/t29-,36-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395398
PNG
((R)-1-((7-chloro-2-(2,2′-dimethyl-3′-(...)
Show SMILES Cc1c(Nc2nccc3nccnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(Cl)c3o2)c1C
Show InChI InChI=1S/C34H29ClN6O3/c1-19-23(24-6-4-8-27(20(24)2)39-32-30-28(9-11-38-32)36-12-13-37-30)5-3-7-25(19)33-40-29-16-21(15-26(35)31(29)44-33)17-41-14-10-22(18-41)34(42)43/h3-9,11-13,15-16,22H,10,14,17-18H2,1-2H3,(H,38,39)(H,42,43)/t22-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395407
PNG
((S)-3-((7-chloro-2-(3′-(3-((3-hydroxypyrroli...)
Show SMILES Cc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CNCCC(O)=O)cc(Cl)c3o2)c1C
Show InChI InChI=1S/C38H37ClN6O4/c1-22-28(5-3-7-30(22)38-44-33-17-24(16-31(39)36(33)49-38)18-40-12-10-34(47)48)29-6-4-8-32(23(29)2)43-37-35-26(9-13-41-37)15-25(19-42-35)20-45-14-11-27(46)21-45/h3-9,13,15-17,19,27,40,46H,10-12,14,18,20-21H2,1-2H3,(H,41,43)(H,47,48)/t27-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395411
PNG
((R)-1-((7-cyano-2-(3′-(3-(((R)-3-hydroxypyrr...)
Show SMILES Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C41H39N7O4/c1-24-32(5-3-7-34(24)40-46-36-17-26(15-30(18-42)38(36)52-40)20-47-13-10-29(22-47)41(50)51)33-6-4-8-35(25(33)2)45-39-37-28(9-12-43-39)16-27(19-44-37)21-48-14-11-31(49)23-48/h3-9,12,15-17,19,29,31,49H,10-11,13-14,20-23H2,1-2H3,(H,43,45)(H,50,51)/t29-,31-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395412
PNG
((S)-1-((7-cyano-2-(3′-(3-(((S)-3-hydroxypyrr...)
Show SMILES Cc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C41H39N7O4/c1-24-32(5-3-7-34(24)40-46-36-17-26(15-30(18-42)38(36)52-40)20-47-13-10-29(22-47)41(50)51)33-6-4-8-35(25(33)2)45-39-37-28(9-12-43-39)16-27(19-44-37)21-48-14-11-31(49)23-48/h3-9,12,15-17,19,29,31,49H,10-11,13-14,20-23H2,1-2H3,(H,43,45)(H,50,51)/t29-,31-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395418
PNG
((R)-1-((2-(2′-chloro-2-methyl-3′-(3-((...)
Show SMILES Cc1c(cccc1-c1cccc(Nc2nccc3cc(CN4CCOC4=O)cnc23)c1Cl)-c1nc2cc(CN3CC[C@H](C3)C(O)=O)cc(C#N)c2o1
Show InChI InChI=1S/C39H32ClN7O5/c1-22-28(4-2-5-29(22)37-45-32-16-23(14-27(17-41)35(32)52-37)19-46-11-9-26(21-46)38(48)49)30-6-3-7-31(33(30)40)44-36-34-25(8-10-42-36)15-24(18-43-34)20-47-12-13-51-39(47)50/h2-8,10,14-16,18,26H,9,11-13,19-21H2,1H3,(H,42,44)(H,48,49)/t26-/m1/s1
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US Patent


Assay Description
TBD


US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395423
PNG
((S)-1-((7-cyano-2-(3′-(1,5-dimethyl-4,5,6,7-...)
Show SMILES CN1CCc2c(C1)nc(C(=O)Nc1cccc(c1C)-c1cccc(-c3nc4cc(CN5CC[C@@H](C5)C(O)=O)cc(C#N)c4o3)c1C)n2C
Show InChI InChI=1S/C37H37N7O4/c1-21-26(27-8-6-10-29(22(27)2)40-35(45)34-39-31-20-42(3)13-12-32(31)43(34)4)7-5-9-28(21)36-41-30-16-23(15-25(17-38)33(30)48-36)18-44-14-11-24(19-44)37(46)47/h5-10,15-16,24H,11-14,18-20H2,1-4H3,(H,40,45)(H,46,47)/t24-/m0/s1
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Assay Description
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395424
PNG
((S)-1-((7-cyano-2-(3′-(5-ethyl-1-methyl-4,5,...)
Show SMILES CCN1CCc2c(C1)nc(C(=O)Nc1cccc(c1C)-c1cccc(-c3nc4cc(CN5CC[C@@H](C5)C(O)=O)cc(C#N)c4o3)c1C)n2C
Show InChI InChI=1S/C38H39N7O4/c1-5-44-15-13-33-32(21-44)40-35(43(33)4)36(46)41-30-11-7-9-28(23(30)3)27-8-6-10-29(22(27)2)37-42-31-17-24(16-26(18-39)34(31)49-37)19-45-14-12-25(20-45)38(47)48/h6-11,16-17,25H,5,12-15,19-21H2,1-4H3,(H,41,46)(H,47,48)/t25-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395428
PNG
((S)-1-((7-cyano-2-(3′-(5-((S)-2-hydroxypropy...)
Show SMILES C[C@H](O)CN1CCc2c(C1)nc(C(=O)Nc1cccc(c1C)-c1cccc(-c3nc4cc(CN5CC[C@@H](C5)C(O)=O)cc(C#N)c4o3)c1C)n2C
Show InChI InChI=1S/C39H41N7O5/c1-22(47)18-45-14-12-34-33(21-45)41-36(44(34)4)37(48)42-31-10-6-8-29(24(31)3)28-7-5-9-30(23(28)2)38-43-32-16-25(15-27(17-40)35(32)51-38)19-46-13-11-26(20-46)39(49)50/h5-10,15-16,22,26,47H,11-14,18-21H2,1-4H3,(H,42,48)(H,49,50)/t22-,26-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395436
PNG
((R)-1-((2-(2′-chloro-3′-(4-(ethyl((1s,...)
Show SMILES CCN([C@@H]1C[C@H](O)C1)C1CCN(CC1)c1cccc(c1Cl)-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C38H42ClN5O4/c1-3-44(28-18-29(45)19-28)27-11-14-43(15-12-27)34-9-5-8-32(35(34)39)30-6-4-7-31(23(30)2)37-41-33-17-24(16-26(20-40)36(33)48-37)21-42-13-10-25(22-42)38(46)47/h4-9,16-17,25,27-29,45H,3,10-15,18-19,21-22H2,1-2H3,(H,46,47)/t25-,28-,29+/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395452
PNG
((R)-1-((7-cyano-2-(3′-(5-(cyclopropylmethyl)...)
Show SMILES Cc1c(cccc1-c1cccc(-c2nc3CCN(CC4CC4)Cc3s2)c1C)-c1nc2cc(CN3CC[C@H](C3)C(O)=O)cc(C#N)c2o1
Show InChI InChI=1S/C38H37N5O3S/c1-22-28(29-6-4-8-31(23(29)2)37-41-32-12-14-43(18-24-9-10-24)21-34(32)47-37)5-3-7-30(22)36-40-33-16-25(15-27(17-39)35(33)46-36)19-42-13-11-26(20-42)38(44)45/h3-8,15-16,24,26H,9-14,18-21H2,1-2H3,(H,44,45)/t26-/m1/s1
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TBD


US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395453
PNG
((R)-1-((7-cyano-2-(3′-(5-(2-hydroxyethyl)-4,...)
Show SMILES Cc1c(cccc1-c1cccc(-c2nc3CCN(CCO)Cc3s2)c1C)-c1nc2cc(CN3CC[C@H](C3)C(O)=O)cc(C#N)c2o1
Show InChI InChI=1S/C36H35N5O4S/c1-21-26(27-6-4-8-29(22(27)2)35-39-30-10-12-40(13-14-42)20-32(30)46-35)5-3-7-28(21)34-38-31-16-23(15-25(17-37)33(31)45-34)18-41-11-9-24(19-41)36(43)44/h3-8,15-16,24,42H,9-14,18-20H2,1-2H3,(H,43,44)/t24-/m1/s1
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TBD


US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395460
PNG
((R)-1-((7-cyano-2-(2,2′-dimethyl-3′-(4...)
Show SMILES Cc1c(cccc1-c1cccc(-c2nc3CCNCc3s2)c1C)-c1nc2cc(CN3CC[C@H](C3)C(O)=O)cc(C#N)c2o1
Show InChI InChI=1S/C34H31N5O3S/c1-19-24(25-6-4-8-27(20(25)2)33-38-28-9-11-36-16-30(28)43-33)5-3-7-26(19)32-37-29-14-21(13-23(15-35)31(29)42-32)17-39-12-10-22(18-39)34(40)41/h3-8,13-14,22,36H,9-12,16-18H2,1-2H3,(H,40,41)/t22-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395471
PNG
((S)-1-((2-(2′-chloro-3′-(3-(((R)-3-hyd...)
Show SMILES Cc1c(cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl)-c1nc2cc(CN3CC[C@@H](C3)C(O)=O)cc(C#N)c2o1
Show InChI InChI=1S/C40H36ClN7O4/c1-23-30(4-2-5-31(23)39-46-34-16-24(14-28(17-42)37(34)52-39)19-47-12-9-27(21-47)40(50)51)32-6-3-7-33(35(32)41)45-38-36-26(8-11-43-38)15-25(18-44-36)20-48-13-10-29(49)22-48/h2-8,11,14-16,18,27,29,49H,9-10,12-13,19-22H2,1H3,(H,43,45)(H,50,51)/t27-,29+/m0/s1
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Assay Description
TBD


US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395475
PNG
((R)-1-((2-(2′-chloro-3′-(6-isopropyl-4...)
Show SMILES CC(C)N1CCc2cn(nc2C1)-c1cccc(c1Cl)-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C36H35ClN6O3/c1-21(2)42-13-11-24-19-43(40-31(24)20-42)32-9-5-8-29(33(32)37)27-6-4-7-28(22(27)3)35-39-30-15-23(14-26(16-38)34(30)46-35)17-41-12-10-25(18-41)36(44)45/h4-9,14-15,19,21,25H,10-13,17-18,20H2,1-3H3,(H,44,45)/t25-/m1/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395480
PNG
((S)-1-((2-(2′-chloro-2-methyl-3′-(1-me...)
Show SMILES Cc1c(cccc1-c1cccc(NC(=O)c2nc3CNCCc3n2C)c1Cl)-c1nc2cc(CN3CC[C@@H](C3)C(O)=O)cc(C#N)c2o1
Show InChI InChI=1S/C35H32ClN7O4/c1-19-23(25-7-4-8-26(30(25)36)40-33(44)32-39-28-16-38-11-9-29(28)42(32)2)5-3-6-24(19)34-41-27-14-20(13-22(15-37)31(27)47-34)17-43-12-10-21(18-43)35(45)46/h3-8,13-14,21,38H,9-12,16-18H2,1-2H3,(H,40,44)(H,45,46)/t21-/m0/s1
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395485
PNG
((3R)-1-((2-(2′-chloro-2-methyl-3′-(3-(...)
Show SMILES Cc1c(cccc1-c1cccc(Nc2nccc3cc(cnc23)C2CCCN2)c1Cl)-c1nc2cc(CN3CC[C@H](C3)C(O)=O)cc(C#N)c2o1
Show InChI InChI=1S/C39H34ClN7O3/c1-22-28(30-7-3-8-32(34(30)40)45-37-35-24(10-13-43-37)17-27(19-44-35)31-9-4-12-42-31)5-2-6-29(22)38-46-33-16-23(15-26(18-41)36(33)50-38)20-47-14-11-25(21-47)39(48)49/h2-3,5-8,10,13,15-17,19,25,31,42H,4,9,11-12,14,20-21H2,1H3,(H,43,45)(H,48,49)/t25-,31?/m1/s1
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Assay Description
TBD


US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395486
PNG
((3R)-1-((7-cyano-2-(2,2′-dimethyl-3′-(...)
Show SMILES Cc1c(Nc2nccc3cc(cnc23)C2CCCN2)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C40H37N7O3/c1-23-30(31-7-4-9-33(24(31)2)45-38-36-26(11-14-43-38)18-29(20-44-36)34-10-5-13-42-34)6-3-8-32(23)39-46-35-17-25(16-28(19-41)37(35)50-39)21-47-15-12-27(22-47)40(48)49/h3-4,6-9,11,14,16-18,20,27,34,42H,5,10,12-13,15,21-22H2,1-2H3,(H,43,45)(H,48,49)/t27-,34?/m1/s1
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Assay Description
TBD


US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395488
PNG
((R)-1-((7-cyano-2-(3′-(3-(((R)-3-hydroxypyrr...)
Show SMILES Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@](C)(C4)C(O)=O)cc(C#N)c3o2)c1C
Show InChI InChI=1S/C42H41N7O4/c1-25-32(6-4-8-34(25)40-47-36-18-27(16-30(19-43)38(36)53-40)21-49-15-12-42(3,24-49)41(51)52)33-7-5-9-35(26(33)2)46-39-37-29(10-13-44-39)17-28(20-45-37)22-48-14-11-31(50)23-48/h4-10,13,16-18,20,31,50H,11-12,14-15,21-24H2,1-3H3,(H,44,46)(H,51,52)/t31-,42-/m1/s1
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Assay Description
TBD


US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395491
PNG
((R)-1-((2-(2′-chloro-3′-(6-isopropyl-4...)
Show SMILES CNC(=O)[C@@H]1CCN(Cc2cc(C#N)c3oc(nc3c2)-c2cccc(c2C)-c2cccc(c2Cl)-n2cc3CCN(Cc3n2)C(C)C)C1
Show InChI InChI=1S/C37H38ClN7O2/c1-22(2)44-14-12-25-20-45(42-32(25)21-44)33-10-6-9-30(34(33)38)28-7-5-8-29(23(28)3)37-41-31-16-24(15-27(17-39)35(31)47-37)18-43-13-11-26(19-43)36(46)40-4/h5-10,15-16,20,22,26H,11-14,18-19,21H2,1-4H3,(H,40,46)/t26-/m1/s1
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Assay Description
TBD


US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
PD-1/PD-L1


(Homo sapiens (Human))
BDBM395505
PNG
((R)-1-((7-cyano-2-(3′-(5-isopropyl-4,5,6,7-t...)
Show SMILES CNC(=O)[C@@H]1CCN(Cc2cc(C#N)c3oc(nc3c2)-c2cccc(c2C)-c2cccc(-c3nc4CCN(Cc4s3)C(C)C)c2C)C1
Show InChI InChI=1S/C38H40N6O2S/c1-22(2)44-15-13-32-34(21-44)47-38(42-32)31-11-7-9-29(24(31)4)28-8-6-10-30(23(28)3)37-41-33-17-25(16-27(18-39)35(33)46-37)19-43-14-12-26(20-43)36(45)40-5/h6-11,16-17,22,26H,12-15,19-21H2,1-5H3,(H,40,45)/t26-/m1/s1
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Assay Description
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US Patent US10308644 (2019)

More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%