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Compile Data Set for Download or QSAR

Found 2256 hits with Last Name = 'kumar' and Initial = 'p'   
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
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50200170
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



University of Texas-Pan American

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor expressed in CHO cells

J Med Chem 56: 6593-612 (2013)


Article DOI: 10.1021/jm400070u
BindingDB Entry DOI: 10.7270/Q2BG2RXH
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289804
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(CC1(CC1)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C28H30ClFN4O7/c1-39-25(37)31-17-6-4-16(5-7-17)23(35)32-20(14-27(40-2)11-12-27)24(36)34-13-3-10-28(15-34)21-19(33-26(38)41-28)9-8-18(29)22(21)30/h4-9,20H,3,10-15H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t20?,28-/m0/s1
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US Patent
 0.600 -52.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468037
PNG
(CHEMBL4293298)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1nc(C)c(F)c(OC)n1 |r|
Show InChI InChI=1S/C24H22FN7O2S/c1-13-19(25)20(34-3)29-23(28-13)32-10-17-21(33)31(2)22(27)30-24(17,12-32)18-8-16(11-35-18)15-6-4-5-14(7-15)9-26/h4-8,11,17H,10,12H2,1-3H3,(H2,27,30)/t17-,24-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289851
PNG
(2-(5-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dihy...)
Show SMILES OC(=O)C(=O)c1sc(cc1F)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C28H21ClF3N3O7S/c29-15-6-7-17-20(21(15)32)28(42-27(41)34-17)8-1-9-35(12-28)25(38)18(10-13-2-4-14(30)5-3-13)33-24(37)19-11-16(31)23(43-19)22(36)26(39)40/h2-7,11,18H,1,8-10,12H2,(H,33,37)(H,34,41)(H,39,40)/t18-,28-/m0/s1
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US Patent
 0.700 -52.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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 0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468040
PNG
(CHEMBL4289763)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(C)n1 |r|
Show InChI InChI=1S/C23H20FN7OS/c1-13-18(24)9-27-22(28-13)31-10-17-20(32)30(2)21(26)29-23(17,12-31)19-7-16(11-33-19)15-5-3-4-14(6-15)8-25/h3-7,9,11,17H,10,12H2,1-2H3,(H2,26,29)/t17-,23-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
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 0.720 -52.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468044
PNG
(CHEMBL4279084)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(CC)n1 |r|
Show InChI InChI=1S/C24H22FN7OS/c1-3-19-18(25)10-28-23(29-19)32-11-17-21(33)31(2)22(27)30-24(17,13-32)20-8-16(12-34-20)15-6-4-5-14(7-15)9-26/h4-8,10,12,17H,3,11,13H2,1-2H3,(H2,27,30)/t17-,24-/m0/s1
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r|
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468043
PNG
(CHEMBL4288838)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1nc(C)c(F)c(C)n1 |r|
Show InChI InChI=1S/C24H22FN7OS/c1-13-20(25)14(2)29-23(28-13)32-10-18-21(33)31(3)22(27)30-24(18,12-32)19-8-17(11-34-19)16-6-4-5-15(7-16)9-26/h4-8,11,18H,10,12H2,1-3H3,(H2,27,30)/t18-,24-/m0/s1
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468039
PNG
(CHEMBL4278329)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cc(OC)cc(c1)C#N)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)18-10-31(22-27-8-16(24)9-28-22)12-23(18,29-21(30)26)19-6-15(11-34-19)14-3-13(7-25)4-17(5-14)33-2/h3-6,8-9,11,18H,10,12H2,1-2H3,(H2,26,29)/t18-,23-/m0/s1
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468048
PNG
(CHEMBL4280271)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(Cl)c1)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C21H18ClFN6OS/c1-28-18(30)16-9-29(20-25-7-15(23)8-26-20)11-21(16,27-19(28)24)17-6-13(10-31-17)12-3-2-4-14(22)5-12/h2-8,10,16H,9,11H2,1H3,(H2,24,27)/t16-,21-/m0/s1
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468038
PNG
(CHEMBL4294236)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OCC)n1 |r|
Show InChI InChI=1S/C24H22FN7O2S/c1-3-34-20-18(25)10-28-23(29-20)32-11-17-21(33)31(2)22(27)30-24(17,13-32)19-8-16(12-35-19)15-6-4-5-14(7-15)9-26/h4-8,10,12,17H,3,11,13H2,1-2H3,(H2,27,30)/t17-,24-/m0/s1
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468046
PNG
(CHEMBL4278154)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(n1)N1CCOCC1 |r|
Show InChI InChI=1S/C26H25FN8O2S/c1-33-23(36)19-13-35(25-30-12-20(27)22(31-25)34-5-7-37-8-6-34)15-26(19,32-24(33)29)21-10-18(14-38-21)17-4-2-3-16(9-17)11-28/h2-4,9-10,12,14,19H,5-8,13,15H2,1H3,(H2,29,32)/t19-,26-/m0/s1
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468047
PNG
(CHEMBL4278011)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OCCC)n1 |r|
Show InChI InChI=1S/C25H24FN7O2S/c1-3-7-35-21-19(26)11-29-24(30-21)33-12-18-22(34)32(2)23(28)31-25(18,14-33)20-9-17(13-36-20)16-6-4-5-15(8-16)10-27/h4-6,8-9,11,13,18H,3,7,12,14H2,1-2H3,(H2,28,31)/t18-,25-/m0/s1
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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 1.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468045
PNG
(CHEMBL4288644)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cc(F)cc(c1)C#N)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C22H17F2N7OS/c1-30-19(32)17-9-31(21-27-7-16(24)8-28-21)11-22(17,29-20(30)26)18-5-14(10-33-18)13-2-12(6-25)3-15(23)4-13/h2-5,7-8,10,17H,9,11H2,1H3,(H2,26,29)/t17-,22-/m0/s1
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 2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50200170
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
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 2.20n/an/an/an/an/an/an/an/a



University of Texas-Pan American

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human CB2 receptor after 1 hr by competitive binding assay

J Med Chem 56: 6593-612 (2013)


Article DOI: 10.1021/jm400070u
BindingDB Entry DOI: 10.7270/Q2BG2RXH
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289844
PNG
(3-amino-N—((S)-1-(R)-6-chloro-2-oxo-1,2-dihyd...)
Show SMILES Nc1noc2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C28H24ClN5O5/c29-18-7-9-21-20(14-18)28(38-27(37)32-21)10-11-34(15-28)26(36)22(12-16-4-2-1-3-5-16)31-25(35)17-6-8-19-23(13-17)39-33-24(19)30/h1-9,13-14,22H,10-12,15H2,(H2,30,33)(H,31,35)(H,32,37)/t22-,28-/m0/s1
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US Patent
 2.30 -49.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
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US Patent
 2.52 -49.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289795
PNG
(Methyl 2-amino-3-(5-fluoropyridin-2-yl)propanoate ...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(Cc1ccc(F)cn1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C29H26ClF2N5O6/c1-42-27(40)34-18-6-3-16(4-7-18)25(38)35-22(13-19-8-5-17(31)14-33-19)26(39)37-12-2-11-29(15-37)23-21(36-28(41)43-29)10-9-20(30)24(23)32/h3-10,14,22H,2,11-13,15H2,1H3,(H,34,40)(H,35,38)(H,36,41)/t22?,29-/m0/s1
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 2.82 -48.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468035
PNG
(CHEMBL4285940)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(n1)N1CCCC1 |r|
Show InChI InChI=1S/C26H25FN8OS/c1-33-23(36)19-13-35(25-30-12-20(27)22(31-25)34-7-2-3-8-34)15-26(19,32-24(33)29)21-10-18(14-37-21)17-6-4-5-16(9-17)11-28/h4-6,9-10,12,14,19H,2-3,7-8,13,15H2,1H3,(H2,29,32)/t19-,26-/m0/s1
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 3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289853
PNG
(2-(1H-tetrazol-5-yl)ethyl (4-(((S)-1-((R)-6-chloro...)
Show SMILES Fc1ccc(C[C@H](NC(=O)c2ccc(NC(=O)OCCc3nnn[nH]3)cc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c32)cc1 |r|
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 3.22 -48.5n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468036
PNG
(CHEMBL4286732)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1ccc(F)c(c1)C#N)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C22H17F2N7OS/c1-30-19(32)16-9-31(21-27-7-15(23)8-28-21)11-22(16,29-20(30)26)18-5-14(10-33-18)12-2-3-17(24)13(4-12)6-25/h2-5,7-8,10,16H,9,11H2,1H3,(H2,26,29)/t16-,22-/m0/s1
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 4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50398693
PNG
(CHEMBL2178718)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
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 4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289805
PNG
(US10093683, Example 116A | US10093683, Example 116...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(C[C@@H]1CCCO1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C28H30ClFN4O7/c1-39-26(37)31-17-7-5-16(6-8-17)24(35)32-21(14-18-4-2-13-40-18)25(36)34-12-3-11-28(15-34)22-20(33-27(38)41-28)10-9-19(29)23(22)30/h5-10,18,21H,2-4,11-15H2,1H3,(H,31,37)(H,32,35)(H,33,38)/t18-,21?,28-/m0/s1
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US Patent
 4.21 -47.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)		BDBM50591808
PNG
(CHEMBL5207397)
Show SMILES OC(=O)[C@@H]1CCCN(CC\C=C\c2ccccc2-c2ccc(Cl)cc2Cl)C1 |r|
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 4.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114269
BindingDB Entry DOI: 10.7270/Q2JM2FM0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50398687
PNG
(CHEMBL2178714)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1
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 6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50514305
PNG
(CHEMBL4560429)
Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@H](CCCC2)NC(=O)c1cc2cc(ccc2[nH]1)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C33H39F2N6O8P/c34-33(35,50(47,48)49)21-10-12-23-20(16-21)17-26(38-23)30(44)40-25-9-5-4-8-22-11-14-27(41(22)32(25)46)31(45)39-24(13-15-28(36)42)29(43)37-18-19-6-2-1-3-7-19/h1-3,6-7,10,12,16-17,22,24-25,27,38H,4-5,8-9,11,13-15,18H2,(H2,36,42)(H,37,43)(H,39,45)(H,40,44)(H2,47,48,49)/t22-,24-,25-,27-/m0/s1
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 7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by f...

J Med Chem 62: 11280-11300 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01530
BindingDB Entry DOI: 10.7270/Q2FF3WQF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289805
PNG
(US10093683, Example 116A | US10093683, Example 116...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(C[C@@H]1CCCO1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C28H30ClFN4O7/c1-39-26(37)31-17-7-5-16(6-8-17)24(35)32-21(14-18-4-2-13-40-18)25(36)34-12-3-11-28(15-34)22-20(33-27(38)41-28)10-9-19(29)23(22)30/h5-10,18,21H,2-4,11-15H2,1H3,(H,31,37)(H,32,35)(H,33,38)/t18-,21?,28-/m0/s1
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US Patent
 7.51 -46.4n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)		BDBM50591807
PNG
(CHEMBL5178760)
Show SMILES OC(=O)C1CCCN(CC\C=C\c2ccccc2-c2ccc(Cl)cc2Cl)C1
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 8.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114269
BindingDB Entry DOI: 10.7270/Q2JM2FM0
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289849
PNG
(Methyl 3-amino-6-(((S)-1-((R)-6-chloro-2-oxo-1,2-d...)
Show SMILES COC(=O)Nc1n[nH]c2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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 9 -45.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289787
PNG
(US10093683, Example 14b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(C)cc21 |r|
Show InChI InChI=1S/C30H30N4O6/c1-19-8-13-24-23(16-19)30(40-29(38)33-24)14-15-34(18-30)27(36)25(17-20-6-4-3-5-7-20)32-26(35)21-9-11-22(12-10-21)31-28(37)39-2/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t25-,30-/m0/s1
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 9.5 -45.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468042
PNG
(CHEMBL4294969)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1ccc(Cl)c(c1)C#N)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C22H17ClFN7OS/c1-30-19(32)16-9-31(21-27-7-15(24)8-28-21)11-22(16,29-20(30)26)18-5-14(10-33-18)12-2-3-17(23)13(4-12)6-25/h2-5,7-8,10,16H,9,11H2,1H3,(H2,26,29)/t16-,22-/m0/s1
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 10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50468049
PNG
(CHEMBL4291347)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cc(F)cc(F)c1)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C21H17F3N6OS/c1-29-18(31)16-8-30(20-26-6-15(24)7-27-20)10-21(16,28-19(29)25)17-4-12(9-32-17)11-2-13(22)5-14(23)3-11/h2-7,9,16H,8,10H2,1H3,(H2,25,28)/t16-,21-/m0/s1
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 10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289811
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)(C)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C28H32ClFN4O7/c1-27(2,40-4)14-20(32-23(35)16-6-8-17(9-7-16)31-25(37)39-3)24(36)34-13-5-12-28(15-34)21-19(33-26(38)41-28)11-10-18(29)22(21)30/h6-11,20H,5,12-15H2,1-4H3,(H,31,37)(H,32,35)(H,33,38)/t20-,28-/m0/s1
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 10.2 -45.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50398696
PNG
(CHEMBL2178717)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H19N7OS/c1-28-19(30)17-11-29(21-25-6-3-7-26-21)13-22(17,27-20(28)24)18-9-16(12-31-18)15-5-2-4-14(8-15)10-23/h2-9,12,17H,11,13H2,1H3,(H2,24,27)/t17-,22-/m0/s1
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 11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50514306
PNG
(CHEMBL4471887)
Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@H](CN(C)CC2)NC(=O)c1cc2cc(ccc2[nH]1)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C39H44F2N7O8P/c1-47-19-18-27-13-16-32(37(52)44-29(15-17-33(42)49)35(50)46-34(23-8-4-2-5-9-23)24-10-6-3-7-11-24)48(27)38(53)31(22-47)45-36(51)30-21-25-20-26(12-14-28(25)43-30)39(40,41)57(54,55)56/h2-12,14,20-21,27,29,31-32,34,43H,13,15-19,22H2,1H3,(H2,42,49)(H,44,52)(H,45,51)(H,46,50)(H2,54,55,56)/t27-,29+,31+,32+/m1/s1
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 12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by f...

J Med Chem 62: 11280-11300 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01530
BindingDB Entry DOI: 10.7270/Q2FF3WQF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289801
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)(C)O)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C26H29ClN4O7/c1-25(2,36)13-20(29-21(32)15-4-7-17(8-5-15)28-23(34)37-3)22(33)31-11-10-26(14-31)18-12-16(27)6-9-19(18)30-24(35)38-26/h4-9,12,20,36H,10-11,13-14H2,1-3H3,(H,28,34)(H,29,32)(H,30,35)/t20-,26-/m0/s1
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US Patent
 12 -45.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)		BDBM50591806
PNG
(CHEMBL5205864)
Show SMILES Cl.OC(=O)C1CCCN(CCO\N=C(/Cc2ccc(F)cc2)c2ccc(F)cc2)C1
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 14n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114269
BindingDB Entry DOI: 10.7270/Q2JM2FM0
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50514299
PNG
(CHEMBL4515406)
Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC2)C(C)=O)NC(=O)c1cc2cc(ccc2[nH]1)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C34H40F2N7O9P/c1-19(44)42-14-13-23-8-11-28(32(48)40-25(10-12-29(37)45)30(46)38-17-20-5-3-2-4-6-20)43(23)33(49)27(18-42)41-31(47)26-16-21-15-22(7-9-24(21)39-26)34(35,36)53(50,51)52/h2-7,9,15-16,23,25,27-28,39H,8,10-14,17-18H2,1H3,(H2,37,45)(H,38,46)(H,40,48)(H,41,47)(H2,50,51,52)/t23-,25+,27+,28+/m1/s1
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 14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by f...

J Med Chem 62: 11280-11300 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01530
BindingDB Entry DOI: 10.7270/Q2FF3WQF
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50514303
PNG
(CHEMBL4443339)
Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@H](CN(C)CC2)NC(=O)c1cc2cc(ccc2[nH]1)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C33H40F2N7O8P/c1-41-14-13-22-8-11-27(31(46)39-24(10-12-28(36)43)29(44)37-17-19-5-3-2-4-6-19)42(22)32(47)26(18-41)40-30(45)25-16-20-15-21(7-9-23(20)38-25)33(34,35)51(48,49)50/h2-7,9,15-16,22,24,26-27,38H,8,10-14,17-18H2,1H3,(H2,36,43)(H,37,44)(H,39,46)(H,40,45)(H2,48,49,50)/t22-,24+,26+,27+/m1/s1
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 14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by f...

J Med Chem 62: 11280-11300 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01530
BindingDB Entry DOI: 10.7270/Q2FF3WQF
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50514297
PNG
(CHEMBL4575382)
Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC2)C(C)=O)NC(=O)c1cc2cc(ccc2[nH]1)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C40H44F2N7O9P/c1-23(50)48-19-18-28-13-16-33(38(54)45-30(15-17-34(43)51)36(52)47-35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)49(28)39(55)32(22-48)46-37(53)31-21-26-20-27(12-14-29(26)44-31)40(41,42)59(56,57)58/h2-12,14,20-21,28,30,32-33,35,44H,13,15-19,22H2,1H3,(H2,43,51)(H,45,54)(H,46,53)(H,47,52)(H2,56,57,58)/t28-,30+,32+,33+/m1/s1
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 14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by f...

J Med Chem 62: 11280-11300 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01530
BindingDB Entry DOI: 10.7270/Q2FF3WQF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50493249
PNG
(CHEMBL2420249)
Show SMILES [H][C@@]12CC[C@@](C)(C1)[C@H](NC(=O)c1cc(-c3ccc(Cl)c(C)c3)n(Cc3ccc(C)cc3)c1)C2(C)C |r,TLB:8:7:6:2.3|
Show InChI InChI=1S/C30H35ClN2O/c1-19-6-8-21(9-7-19)17-33-18-23(15-26(33)22-10-11-25(31)20(2)14-22)27(34)32-28-29(3,4)24-12-13-30(28,5)16-24/h6-11,14-15,18,24,28H,12-13,16-17H2,1-5H3,(H,32,34)/t24-,28-,30+/m1/s1
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 15n/an/an/an/an/an/an/an/a



University of Texas-Pan American

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human CB2 receptor after 1 hr by competitive binding assay

J Med Chem 56: 6593-612 (2013)


Article DOI: 10.1021/jm400070u
BindingDB Entry DOI: 10.7270/Q2BG2RXH
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289803
PNG
(N—((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dih...)
Show SMILES Fc1c(Cl)ccc2NC(=O)O[C@]3(CCCN(C3)C(=O)C(Cc3cncnc3)NC(=O)c3ccc4[nH]c(=O)ccc4c3)c12 |r|
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US Patent
 15.6 -44.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM13976
PNG
(Aminobenzoic acid analog 5 | CHEMBL116605)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)
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 18n/an/an/an/an/an/an/an/a



Glenmark Research Center

Curated by ChEMBL


Assay Description
Inhibition of PTP1B

Eur J Med Chem 44: 3147-57 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.009
BindingDB Entry DOI: 10.7270/Q2FJ2GTG
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289848
PNG
(Methyl 3-amino-6-(((S)-1-((R)-6-chloro-2-oxo-1,2-d...)
Show SMILES COC(=O)n1nc(N)c2ccc(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C30H27ClN6O6/c1-42-29(41)37-24-14-18(7-9-20(24)25(32)35-37)26(38)33-23(13-17-5-3-2-4-6-17)27(39)36-12-11-30(16-36)21-15-19(31)8-10-22(21)34-28(40)43-30/h2-10,14-15,23H,11-13,16H2,1H3,(H2,32,35)(H,33,38)(H,34,40)/t23-,30-/m0/s1
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US Patent
 18.1 -44.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50514298
PNG
(CHEMBL4571181)
Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@H](CCCC2)NC(=O)c1cc2cc(OP(O)(O)=O)ccc2[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C32H39N6O9P/c33-28(39)15-13-24(29(40)34-18-19-6-2-1-3-7-19)36-31(42)27-14-10-21-8-4-5-9-25(32(43)38(21)27)37-30(41)26-17-20-16-22(47-48(44,45)46)11-12-23(20)35-26/h1-3,6-7,11-12,16-17,21,24-25,27,35H,4-5,8-10,13-15,18H2,(H2,33,39)(H,34,40)(H,36,42)(H,37,41)(H2,44,45,46)/t21-,24-,25-,27-/m0/s1
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 25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by f...

J Med Chem 62: 11280-11300 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01530
BindingDB Entry DOI: 10.7270/Q2FF3WQF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50398680
PNG
(CHEMBL2178150)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cc1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C24H20FN5OS/c1-29-22(31)20-12-30(19-7-5-18(25)6-8-19)14-24(20,28-23(29)27)21-10-17(13-32-21)16-4-2-3-15(9-16)11-26/h2-10,13,20H,12,14H2,1H3,(H2,27,28)/t20-,24-/m0/s1
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 26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells

J Med Chem 61: 10700-10708 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289796
PNG
(Methyl(4-(((2S)-1-(6-chloro-2-oxo-1,2-dihydrospiro...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1cc(no1)C1CC1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C29H28ClN5O7/c1-40-27(38)31-19-7-4-17(5-8-19)25(36)32-24(14-20-13-23(34-42-20)16-2-3-16)26(37)35-11-10-29(15-35)21-12-18(30)6-9-22(21)33-28(39)41-29/h4-9,12-13,16,24H,2-3,10-11,14-15H2,1H3,(H,31,38)(H,32,36)(H,33,39)/t24-,29-/m0/s1
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US Patent
 28.1 -43.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
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