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Compile Data Set for Download or QSAR

Found 534 hits of ic50 for UniProtKB: P00740   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor IX


(Homo sapiens (Human))
BDBM406013
PNG
(US10351558, Example 188)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnn(C)c1=O)c1cccc(F)c1
Show InChI InChI=1S/C30H25ClFN5O4/c1-17-6-9-24-22(12-17)26(28(39)40)25-10-11-30(15-36(24)25,18-4-3-5-19(32)13-18)34-27(38)21-8-7-20(14-23(21)31)37-16-33-35(2)29(37)41/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,34,38)(H,39,40)/t30-/m1/s1
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n/an/a 0.509n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405953
PNG
(US10351558, Example 128)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ccc(cc1)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C29H25N5O3/c1-19-7-12-24-23(15-19)26(28(36)37)25-13-14-29(16-34(24)25,21-5-3-2-4-6-21)32-27(35)20-8-10-22(11-9-20)33-17-30-31-18-33/h2-12,15,17-18H,13-14,16H2,1H3,(H,32,35)(H,36,37)/t29-/m1/s1
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n/an/a 0.596n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405993
PNG
(US10351558, Example 168)
Show SMILES COc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3c(C(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C30H26ClN5O4/c1-18-8-11-24-22(14-18)26(28(38)39)25-12-13-30(16-35(24)25,19-6-4-3-5-7-19)33-27(37)21-10-9-20(15-23(21)31)36-17-32-29(34-36)40-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,37)(H,38,39)/t30-/m1/s1
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n/an/a 0.636n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405996
PNG
(US10351558, Example 171)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3c(C(O)=O)c4cc(C)ccc4n3C2)c2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C30H25ClFN5O3/c1-17-6-9-25-23(12-17)27(29(39)40)26-10-11-30(15-36(25)26,19-4-3-5-20(32)13-19)34-28(38)22-8-7-21(14-24(22)31)37-16-33-18(2)35-37/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,34,38)(H,39,40)/t30-/m1/s1
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n/an/a 0.791n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405985
PNG
(US10351558, Example 160)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=C\C(O)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C31H26ClN5O3/c1-20-7-11-27-25(15-20)23(10-12-29(38)39)28-13-14-31(17-37(27)28,21-5-3-2-4-6-21)35-30(40)24-9-8-22(16-26(24)32)36-18-33-34-19-36/h2-12,15-16,18-19H,13-14,17H2,1H3,(H,35,40)(H,38,39)/b12-10+/t31-/m1/s1
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n/an/a 0.820n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405974
PNG
(US10351558, Example 149)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3c(C(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C30H26ClN5O3/c1-18-8-11-25-23(14-18)27(29(38)39)26-12-13-30(16-35(25)26,20-6-4-3-5-7-20)33-28(37)22-10-9-21(15-24(22)31)36-17-32-19(2)34-36/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,37)(H,38,39)/t30-/m1/s1
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n/an/a 1.03n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405944
PNG
(US10351558, Example 119)
Show SMILES OC(=O)Cn1c2CC[C@](Cc2c2ccc(Cl)cc12)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1cccc(F)c1
Show InChI InChI=1S/C29H22Cl2FN5O3/c30-18-4-6-21-23-13-29(17-2-1-3-19(32)10-17,9-8-25(23)37(14-27(38)39)26(21)11-18)35-28(40)22-7-5-20(12-24(22)31)36-15-33-34-16-36/h1-7,10-12,15-16H,8-9,13-14H2,(H,35,40)(H,38,39)/t29-/m1/s1
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n/an/a 1.17n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM406007
PNG
(US10351558, Example 182)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3c(\C=C\C(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C32H28ClN5O3/c1-20-8-12-28-26(16-20)24(11-13-30(39)40)29-14-15-32(18-37(28)29,22-6-4-3-5-7-22)35-31(41)25-10-9-23(17-27(25)33)38-19-34-21(2)36-38/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,35,41)(H,39,40)/b13-11+/t32-/m1/s1
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n/an/a 1.18n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126915
PNG
(CHEMBL3629110 | US10351558, Example 138)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(N)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1/C29H25ClN6O2/c1-18-7-10-24-22(13-18)26(27(31)37)25-11-12-29(15-36(24)25,19-5-3-2-4-6-19)34-28(38)21-9-8-20(14-23(21)30)35-16-32-33-17-35/h2-10,13-14,16-17H,11-12,15H2,1H3,(H2,31,37)(H,34,38)/t29-/s2
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n/an/a 1.25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405882
PNG
(US10351558, Example 57)
Show SMILES Cc1ccc2n3C[C@@](CCc3nc2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C27H23ClN6O/c1-18-7-10-24-23(13-18)31-25-11-12-27(15-34(24)25,19-5-3-2-4-6-19)32-26(35)21-9-8-20(14-22(21)28)33-16-29-30-17-33/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,32,35)/t27-/m1/s1
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n/an/a 1.42n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126956
PNG
(CHEMBL3628961 | US10351558, Example 174)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(N)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1/C29H24Cl2N6O2/c1-17-7-8-23-20(11-17)25(27(32)38)24-9-10-29(14-37(23)24,18-5-3-2-4-6-18)35-28(39)26-21(30)12-19(13-22(26)31)36-15-33-34-16-36/h2-8,11-13,15-16H,9-10,14H2,1H3,(H2,32,38)(H,35,39)/t29-/s2
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n/an/a 1.45n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM324222
PNG
(US10189819, Example 59)
Show SMILES COc1cc2nc([nH]c2cc1Cl)C(CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(c1)C(O)=O
Show InChI InChI=1/C27H21Cl3N6O4/c1-13-32-12-36(35-13)16-7-19(29)24(20(30)8-16)26(37)31-11-17(14-4-3-5-15(6-14)27(38)39)25-33-21-9-18(28)23(40-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)(H,38,39)
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n/an/a 1.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Formation of a clot to stem bleeding at a site of blood vessel injury involves the coordinated activity of a group of plasma proteins that initiate a...


US Patent US10189819 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q200046Z
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM406031
PNG
(US10351558, Example 206)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3cnc(nc3)C3CC3)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C35H30ClN7O/c1-22-7-12-30-28(15-22)32(24-17-37-33(38-18-24)23-8-9-23)31-13-14-35(19-43(30)31,25-5-3-2-4-6-25)41-34(44)27-11-10-26(16-29(27)36)42-20-39-40-21-42/h2-7,10-12,15-18,20-21,23H,8-9,13-14,19H2,1H3,(H,41,44)/t35-/m1/s1
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n/an/a 1.58n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM406014
PNG
(US10351558, Example 189)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3cncc(N)c3)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C33H28ClN7O/c1-21-7-10-29-27(13-21)31(22-14-24(35)17-36-16-22)30-11-12-33(18-41(29)30,23-5-3-2-4-6-23)39-32(42)26-9-8-25(15-28(26)34)40-19-37-38-20-40/h2-10,13-17,19-20H,11-12,18,35H2,1H3,(H,39,42)/t33-/m1/s1
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n/an/a 1.58n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405975
PNG
(US10351558, Example 150)
Show SMILES Cc1nncn1-c1ccc(C(=O)N[C@@]2(CCc3c(C(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C30H26ClN5O3/c1-18-8-11-25-23(14-18)27(29(38)39)26-12-13-30(16-35(25)26,20-6-4-3-5-7-20)33-28(37)22-10-9-21(15-24(22)31)36-17-32-34-19(36)2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,37)(H,38,39)/t30-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405978
PNG
(US10351558, Example 153)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C29H23Cl2N5O2/c1-18-7-8-25-21(11-18)22(14-37)26-9-10-29(15-36(25)26,19-5-3-2-4-6-19)34-28(38)27-23(30)12-20(13-24(27)31)35-16-32-33-17-35/h2-8,11-14,16-17H,9-10,15H2,1H3,(H,34,38)/t29-/m1/s1
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n/an/a 1.61n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405994
PNG
(US10351558, Example 169)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnn(C)c1=O)c1ccccc1
Show InChI InChI=1S/C30H26ClN5O4/c1-18-8-11-24-22(14-18)26(28(38)39)25-12-13-30(16-35(24)25,19-6-4-3-5-7-19)33-27(37)21-10-9-20(15-23(21)31)36-17-32-34(2)29(36)40/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,37)(H,38,39)/t30-/m1/s1
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n/an/a 1.68n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM406028
PNG
(US10351558, Example 203)
Show SMILES COc1ncc(cn1)-c1c2CC[C@](Cn2c2ccc(C)cc12)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C33H28ClN7O2/c1-21-8-11-28-26(14-21)30(22-16-35-32(43-2)36-17-22)29-12-13-33(18-41(28)29,23-6-4-3-5-7-23)39-31(42)25-10-9-24(15-27(25)34)40-19-37-38-20-40/h3-11,14-17,19-20H,12-13,18H2,1-2H3,(H,39,42)/t33-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM324225
PNG
(US10189819, Example 62)
Show SMILES COc1cc2nc([nH]c2cc1Cl)C(CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(CC(O)=O)c1
Show InChI InChI=1/C28H23Cl3N6O4/c1-14-33-13-37(36-14)17-8-20(30)26(21(31)9-17)28(40)32-12-18(16-5-3-4-15(6-16)7-25(38)39)27-34-22-10-19(29)24(41-2)11-23(22)35-27/h3-6,8-11,13,18H,7,12H2,1-2H3,(H,32,40)(H,34,35)(H,38,39)
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n/an/a 1.75n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Formation of a clot to stem bleeding at a site of blood vessel injury involves the coordinated activity of a group of plasma proteins that initiate a...


US Patent US10189819 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q200046Z
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126855
PNG
(CHEMBL3628962 | US10351558, Example 173)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=N\O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1/C29H24Cl2N6O2/c1-18-7-8-25-21(11-18)22(14-34-39)26-9-10-29(15-37(25)26,19-5-3-2-4-6-19)35-28(38)27-23(30)12-20(13-24(27)31)36-16-32-33-17-36/h2-8,11-14,16-17,39H,9-10,15H2,1H3,(H,35,38)/b34-14+/t29-/s2
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n/an/a 1.75n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM324255
PNG
(US10189819, Example 109)
Show SMILES Cc1ccc(F)c2nc([nH]c(=O)c12)[C@@H](CNC(=O)c1ccc(cc1Cl)-n1cnn(C)c1=O)c1cccc(F)c1
Show InChI InChI=1/C27H21ClF2N6O3/c1-14-6-9-21(30)23-22(14)26(38)34-24(33-23)19(15-4-3-5-16(29)10-15)12-31-25(37)18-8-7-17(11-20(18)28)36-13-32-35(2)27(36)39/h3-11,13,19H,12H2,1-2H3,(H,31,37)(H,33,34,38)/t19-/s2
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n/an/a 1.80n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Formation of a clot to stem bleeding at a site of blood vessel injury involves the coordinated activity of a group of plasma proteins that initiate a...


US Patent US10189819 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q200046Z
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405862
PNG
(US10351558, Example 37)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC2(CCc3nn4cc(C)ccc4c3C2)c2cccc(C)c2)c(Cl)c1
Show InChI InChI=1S/C29H26Cl2N6O/c1-17-5-4-6-20(11-17)29(10-9-25-22(14-29)26-8-7-18(2)15-36(26)35-25)33-28(38)27-23(30)12-21(13-24(27)31)37-16-32-19(3)34-37/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,33,38)
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n/an/a 1.84n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405969
PNG
(US10351558, Example 144)
Show SMILES CC(=O)c1c2CC[C@](Cn2c2ccc(C)cc12)(NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)c1ccccc1
Show InChI InChI=1S/C31H28ClN5O2/c1-19-9-12-27-25(15-19)29(20(2)38)28-13-14-31(17-36(27)28,22-7-5-4-6-8-22)34-30(39)24-11-10-23(16-26(24)32)37-18-33-21(3)35-37/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,34,39)/t31-/m1/s1
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n/an/a 1.85n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM406022
PNG
(US10351558, Example 197)
Show SMILES COC(=O)Cc1c2CC[C@](Cn2c2ccc(C)cc12)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C31H27Cl2N5O3/c1-19-8-9-26-22(12-19)23(15-28(39)41-2)27-10-11-31(16-38(26)27,20-6-4-3-5-7-20)36-30(40)29-24(32)13-21(14-25(29)33)37-17-34-35-18-37/h3-9,12-14,17-18H,10-11,15-16H2,1-2H3,(H,36,40)/t31-/m1/s1
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n/an/a 1.87n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50151406
PNG
(CHEMBL3774670)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2ccc(O)c(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1
Show InChI InChI=1/C26H21Cl2FN6O2/c1-13-31-12-35(34-13)17-9-19(27)25(20(28)10-17)26(37)30-11-18(15-4-6-24(36)21(29)7-15)16-3-5-22-23(8-16)33-14(2)32-22/h3-10,12,18,36H,11H2,1-2H3,(H,30,37)(H,32,33)/t18-/s2
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...


J Med Chem 59: 1818-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01293
BindingDB Entry DOI: 10.7270/Q29Z96S8
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM324235
PNG
(US10189819, Example 78)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2F)c(Cl)c1
Show InChI InChI=1/C26H20Cl2F2N6O/c1-13-32-12-36(35-13)17-9-20(27)23(21(28)10-17)26(37)31-11-19(15-4-3-5-16(29)8-15)18-6-7-22-25(24(18)30)34-14(2)33-22/h3-10,12,19H,11H2,1-2H3,(H,31,37)(H,33,34)/t19-/s2
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n/an/a 1.93n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Formation of a clot to stem bleeding at a site of blood vessel injury involves the coordinated activity of a group of plasma proteins that initiate a...


US Patent US10189819 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q200046Z
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM324250
PNG
(US10189819, Example 104)
Show SMILES OC(=O)c1ccc2ncn(-c3ccc(C(=O)NCC(c4cccc(F)c4)c4nc5c(F)ccc(Cl)c5c(=O)[nH]4)c(Cl)c3)c2c1
Show InChI InChI=1/C31H19Cl2F2N5O4/c32-21-7-8-23(35)27-26(21)30(42)39-28(38-27)20(15-2-1-3-17(34)10-15)13-36-29(41)19-6-5-18(12-22(19)33)40-14-37-24-9-4-16(31(43)44)11-25(24)40/h1-12,14,20H,13H2,(H,36,41)(H,43,44)(H,38,39,42)
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n/an/a 1.97n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Formation of a clot to stem bleeding at a site of blood vessel injury involves the coordinated activity of a group of plasma proteins that initiate a...


US Patent US10189819 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q200046Z
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM406000
PNG
(US10351558, Example 175)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(=O)C(F)F)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C30H24ClF2N5O2/c1-18-7-10-24-22(13-18)26(27(39)28(32)33)25-11-12-30(15-38(24)25,19-5-3-2-4-6-19)36-29(40)21-9-8-20(14-23(21)31)37-16-34-35-17-37/h2-10,13-14,16-17,28H,11-12,15H2,1H3,(H,36,40)/t30-/m1/s1
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n/an/a 1.99n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405960
PNG
(& 146 | US10351558, Example 135)
Show SMILES CC(=O)c1c2CC[C@](Cn2c2ccc(C)cc12)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C30H26ClN5O2/c1-19-8-11-26-24(14-19)28(20(2)37)27-12-13-30(16-36(26)27,21-6-4-3-5-7-21)34-29(38)23-10-9-22(15-25(23)31)35-17-32-33-18-35/h3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,34,38)/t30-/m1/s1
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n/an/a 2.01n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405982
PNG
(US10351558, Example 157)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=C\C(N)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C31H27ClN6O2/c1-20-7-11-27-25(15-20)23(10-12-29(33)39)28-13-14-31(17-38(27)28,21-5-3-2-4-6-21)36-30(40)24-9-8-22(16-26(24)32)37-18-34-35-19-37/h2-12,15-16,18-19H,13-14,17H2,1H3,(H2,33,39)(H,36,40)/b12-10+/t31-/m1/s1
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n/an/a 2.03n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405972
PNG
(US10351558, Example 147)
Show SMILES Cc1nncn1-c1ccc(C(=O)N[C@@]2(CCc3c(C(N)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C30H27ClN6O2/c1-18-8-11-25-23(14-18)27(28(32)38)26-12-13-30(16-36(25)26,20-6-4-3-5-7-20)34-29(39)22-10-9-21(15-24(22)31)37-17-33-35-19(37)2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H2,32,38)(H,34,39)/t30-/m1/s1
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n/an/a 2.05n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405838
PNG
(US10351558, Example 13)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)NC2(CCc3nn4cc(C)ccc4c3C2)c2cccc(C)c2)c(Cl)c1
Show InChI InChI=1S/C29H27ClN6O/c1-18-5-4-6-21(13-18)29(12-11-26-24(15-29)27-10-7-19(2)16-35(27)34-26)32-28(37)23-9-8-22(14-25(23)30)36-17-31-20(3)33-36/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,37)
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n/an/a 2.08n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM324221
PNG
(US10189819, Example 58)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1ccc(cc1)C(N)=O
Show InChI InChI=1/C27H22Cl3N7O3/c1-13-33-12-37(36-13)16-7-19(29)24(20(30)8-16)27(39)32-11-17(14-3-5-15(6-4-14)25(31)38)26-34-21-9-18(28)23(40-2)10-22(21)35-26/h3-10,12,17H,11H2,1-2H3,(H2,31,38)(H,32,39)(H,34,35)/t17-/s2
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n/an/a 2.36n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Formation of a clot to stem bleeding at a site of blood vessel injury involves the coordinated activity of a group of plasma proteins that initiate a...


US Patent US10189819 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q200046Z
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405847
PNG
(US10351558, Example 22)
Show SMILES Cc1ccc(O)c2c3C[C@@](C)(CCc3nn12)NC(=O)c1ccc(cc1Cl)-n1cnc2ccc(cc12)C(N)=O
Show InChI InChI=1S/C28H25ClN6O3/c1-15-3-8-24(36)25-19-13-28(2,10-9-21(19)33-35(15)25)32-27(38)18-6-5-17(12-20(18)29)34-14-31-22-7-4-16(26(30)37)11-23(22)34/h3-8,11-12,14,36H,9-10,13H2,1-2H3,(H2,30,37)(H,32,38)/t28-/m1/s1
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n/an/a 2.38n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405962
PNG
(US10351558, Example 137)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=N\O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C29H25ClN6O2/c1-19-7-10-26-23(13-19)24(15-33-38)27-11-12-29(16-36(26)27,20-5-3-2-4-6-20)34-28(37)22-9-8-21(14-25(22)30)35-17-31-32-18-35/h2-10,13-15,17-18,38H,11-12,16H2,1H3,(H,34,37)/b33-15+/t29-/m1/s1
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n/an/a 2.38n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405981
PNG
(US10351558, Example 156)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3nnn[nH]3)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1/C29H24ClN9O/c1-18-7-10-24-22(13-18)26(27-34-36-37-35-27)25-11-12-29(15-39(24)25,19-5-3-2-4-6-19)33-28(40)21-9-8-20(14-23(21)30)38-16-31-32-17-38/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,33,40)(H,34,35,36,37)/t29-/s2
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n/an/a 2.38n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor IX


(Homo sapiens (Human))
BDBM405848
PNG
(US10351558, Example 23)
Show SMILES Cc1ccc(O)c2c3C[C@@](C)(CCc3nn12)NC(=O)c1ccc(cc1Cl)-n1cnc2cc(ccc12)C(N)=O
Show InChI InChI=1S/C28H25ClN6O3/c1-15-3-8-24(36)25-19-13-28(2,10-9-21(19)33-35(15)25)32-27(38)18-6-5-17(12-20(18)29)34-14-31-22-11-16(26(30)37)4-7-23(22)34/h3-8,11-12,14,36H,9-10,13H2,1-2H3,(H2,30,37)(H,32,38)/t28-/m1/s1
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n/an/a 2.44n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405955
PNG
(US10351558, Example 130)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ccc(cn1)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C28H24N6O3/c1-18-7-10-23-21(13-18)25(27(36)37)24-11-12-28(15-34(23)24,19-5-3-2-4-6-19)32-26(35)22-9-8-20(14-29-22)33-16-30-31-17-33/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,32,35)(H,36,37)/t28-/m1/s1
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n/an/a 2.53n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405986
PNG
(US10351558, Example 161 | US10351558, Example 164)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(CCC(N)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C31H29ClN6O2/c1-20-7-11-27-25(15-20)23(10-12-29(33)39)28-13-14-31(17-38(27)28,21-5-3-2-4-6-21)36-30(40)24-9-8-22(16-26(24)32)37-18-34-35-19-37/h2-9,11,15-16,18-19H,10,12-14,17H2,1H3,(H2,33,39)(H,36,40)/t31-/m1/s1
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n/an/a 2.55n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405910
PNG
(US10351558, Example 85)
Show SMILES Cc1ccc2n3CC(CC(F)(F)c3nc2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C27H21ClF2N6O/c1-17-7-10-23-22(11-17)33-25-27(29,30)13-26(14-36(23)25,18-5-3-2-4-6-18)34-24(37)20-9-8-19(12-21(20)28)35-15-31-32-16-35/h2-12,15-16H,13-14H2,1H3,(H,34,37)
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n/an/a 2.56n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405988
PNG
(US10351558, Example 163)
Show SMILES Cc1ncn(n1)-c1cc(C)c(C(=O)N[C@@]2(CCc3c(C(N)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C31H29ClN6O2/c1-18-9-10-25-23(13-18)28(29(33)39)26-11-12-31(16-37(25)26,21-7-5-4-6-8-21)35-30(40)27-19(2)14-22(15-24(27)32)38-17-34-20(3)36-38/h4-10,13-15,17H,11-12,16H2,1-3H3,(H2,33,39)(H,35,40)/t31-/m1/s1
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n/an/a 2.59n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126923
PNG
(CHEMBL3628832 | US10351558, Example 67)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3nc4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1
Show InChI InChI=1/C28H25ClN6O/c1-18-8-11-25-24(14-18)31-26-12-13-28(16-34(25)26,20-6-4-3-5-7-20)32-27(36)22-10-9-21(15-23(22)29)35-17-30-19(2)33-35/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,32,36)/t28-/s2
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n/an/a 2.61n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405853
PNG
(US10351558, Example 28)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)NC2(CCc3nn4cc(C)ccc4c3C2)c2cccc(Cl)c2)c(Cl)c1
Show InChI InChI=1S/C28H24Cl2N6O/c1-17-6-9-26-23-14-28(19-4-3-5-20(29)12-19,11-10-25(23)34-35(26)15-17)32-27(37)22-8-7-21(13-24(22)30)36-16-31-18(2)33-36/h3-9,12-13,15-16H,10-11,14H2,1-2H3,(H,32,37)
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n/an/a 2.63n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM406025
PNG
(US10351558, Example 200)
Show SMILES COc1ccc(cn1)-c1c2CC[C@](Cn2c2ccc(C)cc12)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C34H29ClN6O2/c1-22-8-12-29-27(16-22)32(23-9-13-31(43-2)36-18-23)30-14-15-34(19-41(29)30,24-6-4-3-5-7-24)39-33(42)26-11-10-25(17-28(26)35)40-20-37-38-21-40/h3-13,16-18,20-21H,14-15,19H2,1-2H3,(H,39,42)/t34-/m1/s1
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n/an/a 2.63n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405952
PNG
(US10351558, Example 127)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(N)=O)c2c1)(NC(=O)c1ccc(cc1)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C29H26N6O2/c1-19-7-12-24-23(15-19)26(27(30)36)25-13-14-29(16-35(24)25,21-5-3-2-4-6-21)33-28(37)20-8-10-22(11-9-20)34-17-31-32-18-34/h2-12,15,17-18H,13-14,16H2,1H3,(H2,30,36)(H,33,37)/t29-/m1/s1
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n/an/a 2.64n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126926
PNG
(CHEMBL3628835 | US10351558, Example 183)
Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3c(CCC(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1
Show InChI InChI=1/C32H30ClN5O3/c1-20-8-12-28-26(16-20)24(11-13-30(39)40)29-14-15-32(18-37(28)29,22-6-4-3-5-7-22)35-31(41)25-10-9-23(17-27(25)33)38-19-34-21(2)36-38/h3-10,12,16-17,19H,11,13-15,18H2,1-2H3,(H,35,41)(H,39,40)/t32-/s2
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n/an/a 2.69n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405890
PNG
(US10351558, Example 65)
Show SMILES Cc1cc2nc3CC[C@](Cn3c2cc1C)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C28H25ClN6O/c1-18-12-24-25(13-19(18)2)35-15-28(11-10-26(35)32-24,20-6-4-3-5-7-20)33-27(36)22-9-8-21(14-23(22)29)34-16-30-31-17-34/h3-9,12-14,16-17H,10-11,15H2,1-2H3,(H,33,36)/t28-/m1/s1
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n/an/a 2.72n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM406024
PNG
(US10351558, Example 199)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3cncc(CO)c3)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C34H29ClN6O2/c1-22-7-10-30-28(13-22)32(24-14-23(18-42)16-36-17-24)31-11-12-34(19-41(30)31,25-5-3-2-4-6-25)39-33(43)27-9-8-26(15-29(27)35)40-20-37-38-21-40/h2-10,13-17,20-21,42H,11-12,18-19H2,1H3,(H,39,43)/t34-/m1/s1
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n/an/a 2.75n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM405849
PNG
(US10351558, Example 24)
Show SMILES Cc1ccc(O)c2c3C[C@@](C)(CCc3nn12)NC(=O)c1ccc(cc1Cl)-n1cnc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C28H24ClN5O4/c1-15-3-8-24(35)25-19-13-28(2,10-9-21(19)32-34(15)25)31-26(36)18-6-5-17(12-20(18)29)33-14-30-22-11-16(27(37)38)4-7-23(22)33/h3-8,11-12,14,35H,9-10,13H2,1-2H3,(H,31,36)(H,37,38)/t28-/m1/s1
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n/an/a 2.78n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50126955
PNG
(CHEMBL3628960 | US10351558, Example 152)
Show SMILES Cc1ccc2n3C[C@@](CCc3c(C#N)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1/C29H22Cl2N6O/c1-18-7-8-25-21(11-18)22(14-32)26-9-10-29(15-37(25)26,19-5-3-2-4-6-19)35-28(38)27-23(30)12-20(13-24(27)31)36-16-33-34-17-36/h2-8,11-13,16-17H,9-10,15H2,1H3,(H,35,38)/t29-/s2
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n/an/a 2.80n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
TBD


US Patent US10351558 (2019)

More data for this
Ligand-Target Pair
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