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Compile Data Set for Download or QSAR

Found 251 hits with Last Name = 'modi' and Initial = 'dp'   
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
Coagulation factor X


(Homo sapiens (Human))		BDBM12776
PNG
(2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(2...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C30H27N5O3S/c31-29(32)21-12-15-27-24(17-21)26(18-34-27)25(16-19-6-2-1-3-7-19)30(36)35-22-13-10-20(11-14-22)23-8-4-5-9-28(23)39(33,37)38/h1-15,17-18,25,34H,16H2,(H3,31,32)(H,35,36)(H2,33,37,38)
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 0.630 -52.0n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476859
PNG
(CHEMBL232938)
Show SMILES CC(C)C[C@H](O)NC(=O)C1(CCC1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C26H31N3O4/c1-16(2)15-21(30)27-24(32)26(13-8-14-26)25(33)28-22-19-11-5-4-9-17(19)18-10-6-7-12-20(18)29(3)23(22)31/h4-7,9-12,16,21-22,30H,8,13-15H2,1-3H3,(H,27,32)(H,28,33)/t21-,22-/m0/s1
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 0.900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476878
PNG
(CHEMBL399204)
Show SMILES CC(C)[C@H](O)NC(=O)C1(CCC1)C(=O)N[C@H]1N=C(c2ccc(cc2)C(F)(F)F)c2ccccc2N(C)C1=O |t:17|
Show InChI InChI=1S/C27H29F3N4O4/c1-15(2)22(35)33-25(38)26(13-6-14-26)24(37)32-21-23(36)34(3)19-8-5-4-7-18(19)20(31-21)16-9-11-17(12-10-16)27(28,29)30/h4-5,7-12,15,21-22,35H,6,13-14H2,1-3H3,(H,32,37)(H,33,38)/t21-,22+/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476861
PNG
(CHEMBL401044)
Show SMILES CC(C)CNC(=O)C1(CCC1)C(=O)N[C@H]1N=C(c2ccc(cc2)C(F)(F)F)c2ccccc2N(C)C1=O |t:16|
Show InChI InChI=1S/C27H29F3N4O3/c1-16(2)15-31-24(36)26(13-6-14-26)25(37)33-22-23(35)34(3)20-8-5-4-7-19(20)21(32-22)17-9-11-18(12-10-17)27(28,29)30/h4-5,7-12,16,22H,6,13-15H2,1-3H3,(H,31,36)(H,33,37)/t22-/m1/s1
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 1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476880
PNG
(CHEMBL450279)
Show SMILES CN1c2ccccc2-c2ccccc2[C@H](NC(=O)C2(CCC2)C(=O)NCCC2CCCC2)C1=O
Show InChI InChI=1S/C28H33N3O3/c1-31-23-14-7-6-12-21(23)20-11-4-5-13-22(20)24(25(31)32)30-27(34)28(16-8-17-28)26(33)29-18-15-19-9-2-3-10-19/h4-7,11-14,19,24H,2-3,8-10,15-18H2,1H3,(H,29,33)(H,30,34)/t24-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12778
PNG
((2R)-N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl...)
Show SMILES NC(=N)c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1 |r|
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m1/s1
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 1.30 -50.2n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476871
PNG
(CHEMBL232182)
Show SMILES CC(C)CNC(=O)C1(CCC1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C25H29N3O3/c1-16(2)15-26-23(30)25(13-8-14-25)24(31)27-21-19-11-5-4-9-17(19)18-10-6-7-12-20(18)28(3)22(21)29/h4-7,9-12,16,21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12786
PNG
(3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3cccc(c3)C(O)=O)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H25FN6O3/c33-25-15-21(39-17-37-28-6-1-2-7-29(28)39)9-11-27(25)38-31(40)23(13-18-4-3-5-20(12-18)32(41)42)24-16-36-26-10-8-19(30(34)35)14-22(24)26/h1-12,14-17,23,36H,13H2,(H3,34,35)(H,38,40)(H,41,42)
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 1.80 -49.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476864
PNG
(CHEMBL429438)
Show SMILES CC(C)CNC(=O)C1(CCCC1)C(=O)N[C@H]1N=C(c2ccc(cc2)C(F)(F)F)c2ccccc2N(C)C1=O |t:17|
Show InChI InChI=1S/C28H31F3N4O3/c1-17(2)16-32-25(37)27(14-6-7-15-27)26(38)34-23-24(36)35(3)21-9-5-4-8-20(21)22(33-23)18-10-12-19(13-11-18)28(29,30)31/h4-5,8-13,17,23H,6-7,14-16H2,1-3H3,(H,32,37)(H,34,38)/t23-/m1/s1
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 2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476860
PNG
(CHEMBL232936)
Show SMILES CC(C)C[C@H](O)NC(=O)C1(CCC1)C(=O)N[C@H]1N=C(c2ccc(cc2)C(F)(F)F)c2ccccc2N(C)C1=O |t:18|
Show InChI InChI=1S/C28H31F3N4O4/c1-16(2)15-21(36)32-25(38)27(13-6-14-27)26(39)34-23-24(37)35(3)20-8-5-4-7-19(20)22(33-23)17-9-11-18(12-10-17)28(29,30)31/h4-5,7-12,16,21,23,36H,6,13-15H2,1-3H3,(H,32,38)(H,34,39)/t21-,23+/m0/s1
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 2.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476870
PNG
(CHEMBL232346)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)C2(CCC2)C(=O)NCCC2CCCC2)C1=O)c1ccc(cc1)C(F)(F)F |c:9|
Show InChI InChI=1S/C30H33F3N4O3/c1-37-23-10-5-4-9-22(23)24(20-11-13-21(14-12-20)30(31,32)33)35-25(26(37)38)36-28(40)29(16-6-17-29)27(39)34-18-15-19-7-2-3-8-19/h4-5,9-14,19,25H,2-3,6-8,15-18H2,1H3,(H,34,39)(H,36,40)/t25-/m1/s1
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 2.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12781
PNG
(5-amidinoindole 15 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES CC(C)(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C26H24N6O/c1-26(2,20-14-29-21-12-7-16(24(27)28)13-19(20)21)25(33)31-17-8-10-18(11-9-17)32-15-30-22-5-3-4-6-23(22)32/h3-15,29H,1-2H3,(H3,27,28)(H,31,33)
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 2.20 -48.9n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12777
PNG
(5-amidinoindole 13a | N-[4-(1H-1,3-benzodiazol-1-y...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)
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 2.5 -48.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12777
PNG
(5-amidinoindole 13a | N-[4-(1H-1,3-benzodiazol-1-y...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)
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 2.5 -48.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 15: 29-35 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.045
BindingDB Entry DOI: 10.7270/Q2K072H3
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM209909
PNG
(US9273014, Comparative Compound 45 | US9427442, Co...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(N)=O |r,t:13|
Show InChI InChI=1S/C27H34N4O3/c1-5-11-19(24(28)32)21(16-17(2)3)26(33)30-25-27(34)31(4)22-15-10-9-14-20(22)23(29-25)18-12-7-6-8-13-18/h6-10,12-15,17,19,21,25H,5,11,16H2,1-4H3,(H2,28,32)(H,30,33)/t19-,21+,25+/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12782
PNG
(5-amidinoindole 16 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C26H24N6O/c1-2-19(21-14-29-22-12-7-16(25(27)28)13-20(21)22)26(33)31-17-8-10-18(11-9-17)32-15-30-23-5-3-4-6-24(23)32/h3-15,19,29H,2H2,1H3,(H3,27,28)(H,31,33)
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 2.80 -48.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476872
PNG
(CHEMBL401045)
Show SMILES CC(C)CNC(=O)C1(CCCC1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C26H31N3O3/c1-17(2)16-27-24(31)26(14-8-9-15-26)25(32)28-22-20-12-5-4-10-18(20)19-11-6-7-13-21(19)29(3)23(22)30/h4-7,10-13,17,22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)/t22-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12780
PNG
(5-amidinoindole 14 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES CC(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C25H22N6O/c1-15(20-13-28-21-11-6-16(24(26)27)12-19(20)21)25(32)30-17-7-9-18(10-8-17)31-14-29-22-4-2-3-5-23(22)31/h2-15,28H,1H3,(H3,26,27)(H,30,32)
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 3 -48.2n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476865
PNG
(CHEMBL392265)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)C2(CCC2)C(=O)N[C@@H](O)C2CCCCC2)C1=O)c1ccc(cc1)C(F)(F)F |c:9|
Show InChI InChI=1S/C30H33F3N4O4/c1-37-22-11-6-5-10-21(22)23(18-12-14-20(15-13-18)30(31,32)33)34-24(26(37)39)35-27(40)29(16-7-17-29)28(41)36-25(38)19-8-3-2-4-9-19/h5-6,10-15,19,24-25,38H,2-4,7-9,16-17H2,1H3,(H,35,40)(H,36,41)/t24-,25+/m1/s1
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 3.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12775
PNG
(2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoy...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H21N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,13,27H,12H2,(H3,24,25)(H,28,29)(H2,26,30,31)
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 3.20 -48.0n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476857
PNG
(CHEMBL449960)
Show SMILES CC(C)CNC(=O)C1(CCC1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O |t:16|
Show InChI InChI=1S/C26H30N4O3/c1-17(2)16-27-24(32)26(14-9-15-26)25(33)29-22-23(31)30(3)20-13-8-7-12-19(20)21(28-22)18-10-5-4-6-11-18/h4-8,10-13,17,22H,9,14-16H2,1-3H3,(H,27,32)(H,29,33)/t22-/m1/s1
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 3.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476862
PNG
(CHEMBL232739)
Show SMILES CC(C)[C@H](O)NC(=O)C1(CCC1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C25H29N3O4/c1-15(2)21(29)27-24(32)25(13-8-14-25)23(31)26-20-18-11-5-4-9-16(18)17-10-6-7-12-19(17)28(3)22(20)30/h4-7,9-12,15,20-21,29H,8,13-14H2,1-3H3,(H,26,31)(H,27,32)/t20-,21-/m0/s1
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 3.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12787
PNG
(3-(4-aminophenyl)-N-[4-(1H-1,3-benzodiazol-1-yl)ph...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H27N7O/c32-21-8-5-19(6-9-21)15-25(26-17-35-27-14-7-20(30(33)34)16-24(26)27)31(39)37-22-10-12-23(13-11-22)38-18-36-28-3-1-2-4-29(28)38/h1-14,16-18,25,35H,15,32H2,(H3,33,34)(H,37,39)
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 4 -47.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 15: 29-35 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.045
BindingDB Entry DOI: 10.7270/Q2K072H3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12787
PNG
(3-(4-aminophenyl)-N-[4-(1H-1,3-benzodiazol-1-yl)ph...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H27N7O/c32-21-8-5-19(6-9-21)15-25(26-17-35-27-14-7-20(30(33)34)16-24(26)27)31(39)37-22-10-12-23(13-11-22)38-18-36-28-3-1-2-4-29(28)38/h1-14,16-18,25,35H,15,32H2,(H3,33,34)(H,37,39)
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 4 -47.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476856
PNG
(CHEMBL232138)
Show SMILES CC(C)CCNC(=O)C1(CCC1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C26H31N3O3/c1-17(2)13-16-27-24(31)26(14-8-15-26)25(32)28-22-20-11-5-4-9-18(20)19-10-6-7-12-21(19)29(3)23(22)30/h4-7,9-12,17,22H,8,13-16H2,1-3H3,(H,27,31)(H,28,32)/t22-/m0/s1
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 4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476866
PNG
(CHEMBL231941)
Show SMILES CC(C)CCNC(=O)C1(CCC1)C(=O)N[C@H]1N=C(c2ccc(cc2)C(F)(F)F)c2ccccc2N(C)C1=O |t:17|
Show InChI InChI=1S/C28H31F3N4O3/c1-17(2)13-16-32-25(37)27(14-6-15-27)26(38)34-23-24(36)35(3)21-8-5-4-7-20(21)22(33-23)18-9-11-19(12-10-18)28(29,30)31/h4-5,7-12,17,23H,6,13-16H2,1-3H3,(H,32,37)(H,34,38)/t23-/m1/s1
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 4.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12791
PNG
(6-amidinoindole 25 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2ccn(C(Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H25FN6O/c32-24-18-23(38-19-35-26-8-4-5-9-27(26)38)12-13-25(24)36-31(39)29(16-20-6-2-1-3-7-20)37-15-14-21-10-11-22(30(33)34)17-28(21)37/h1-15,17-19,29H,16H2,(H3,33,34)(H,36,39)
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 5.60 -46.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12784
PNG
(5-amidinoindole 18 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(CCc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H27FN6O/c33-26-17-22(39-19-37-29-8-4-5-9-30(29)39)12-15-28(26)38-32(40)23(13-10-20-6-2-1-3-7-20)25-18-36-27-14-11-21(31(34)35)16-24(25)27/h1-9,11-12,14-19,23,36H,10,13H2,(H3,34,35)(H,38,40)
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 6.10 -46.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476875
PNG
(CHEMBL232183)
Show SMILES CC(C)CNC(=O)C1(CCCC1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O |t:17|
Show InChI InChI=1S/C27H32N4O3/c1-18(2)17-28-25(33)27(15-9-10-16-27)26(34)30-23-24(32)31(3)21-14-8-7-13-20(21)22(29-23)19-11-5-4-6-12-19/h4-8,11-14,18,23H,9-10,15-17H2,1-3H3,(H,28,33)(H,30,34)/t23-/m1/s1
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 6.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12788
PNG
(5-amidinoindole 22 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3cccnc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C30H25N7O/c31-29(32)20-7-12-26-23(15-20)25(17-34-26)24(14-19-4-3-13-33-16-19)30(38)36-21-8-10-22(11-9-21)37-18-35-27-5-1-2-6-28(27)37/h1-13,15-18,24,34H,14H2,(H3,31,32)(H,36,38)
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 7 -46.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476879
PNG
(CHEMBL233172)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)C2(CCCC2)C(=O)NCc2cc(F)cc(F)c2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C30H28F2N4O3/c1-36-24-12-6-5-11-23(24)25(20-9-3-2-4-10-20)34-26(27(36)37)35-29(39)30(13-7-8-14-30)28(38)33-18-19-15-21(31)17-22(32)16-19/h2-6,9-12,15-17,26H,7-8,13-14,18H2,1H3,(H,33,38)(H,35,39)/t26-/m1/s1
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 9.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476873
PNG
(CHEMBL231984)
Show SMILES CCCCNC(=O)C1(CCC1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O |t:16|
Show InChI InChI=1S/C26H30N4O3/c1-3-4-17-27-24(32)26(15-10-16-26)25(33)29-22-23(31)30(2)20-14-9-8-13-19(20)21(28-22)18-11-6-5-7-12-18/h5-9,11-14,22H,3-4,10,15-17H2,1-2H3,(H,27,32)(H,29,33)/t22-/m1/s1
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 11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476858
PNG
(CHEMBL231725)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)C2(CCC2)C(=O)NCc2cc(F)cc(F)c2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C29H26F2N4O3/c1-35-23-11-6-5-10-22(23)24(19-8-3-2-4-9-19)33-25(26(35)36)34-28(38)29(12-7-13-29)27(37)32-17-18-14-20(30)16-21(31)15-18/h2-6,8-11,14-16,25H,7,12-13,17H2,1H3,(H,32,37)(H,34,38)/t25-/m1/s1
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 14n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12783
PNG
(5-amidinoindole 17 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(CC3CC3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C28H26N6O/c29-27(30)18-7-12-24-21(14-18)23(15-31-24)22(13-17-5-6-17)28(35)33-19-8-10-20(11-9-19)34-16-32-25-3-1-2-4-26(25)34/h1-4,7-12,14-17,22,31H,5-6,13H2,(H3,29,30)(H,33,35)
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 14 -44.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476876
PNG
(CHEMBL399819)
Show SMILES CCCNC(=O)C1(CCC1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O |t:15|
Show InChI InChI=1S/C25H28N4O3/c1-3-16-26-23(31)25(14-9-15-25)24(32)28-21-22(30)29(2)19-13-8-7-12-18(19)20(27-21)17-10-5-4-6-11-17/h4-8,10-13,21H,3,9,14-16H2,1-2H3,(H,26,31)(H,28,32)/t21-/m1/s1
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 15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12789
PNG
(5-amidinoindole 23 | N-[4-(2-{[4-(1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C38H31N7O2/c39-36(40)26-12-19-33-30(21-26)32(22-41-33)31(20-24-10-13-27(14-11-24)43-37(46)25-6-2-1-3-7-25)38(47)44-28-15-17-29(18-16-28)45-23-42-34-8-4-5-9-35(34)45/h1-19,21-23,31,41H,20H2,(H3,39,40)(H,43,46)(H,44,47)
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 18 -43.8n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))		BDBM12778
PNG
((2R)-N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl...)
Show SMILES NC(=N)c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1 |r|
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m1/s1
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 19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12790
PNG
(3-(4-benzenesulfonamidophenyl)-N-[4-(1H-1,3-benzod...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C37H31N7O3S/c38-36(39)25-12-19-33-30(21-25)32(22-40-33)31(20-24-10-13-27(14-11-24)43-48(46,47)29-6-2-1-3-7-29)37(45)42-26-15-17-28(18-16-26)44-23-41-34-8-4-5-9-35(34)44/h1-19,21-23,31,40,43H,20H2,(H3,38,39)(H,42,45)
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 19 -43.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12828
PNG
(2,2,2-trifluoroacetic acid; methyl (1R,2S)-2-[2-(5...)
Show SMILES COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)C(Cc1ccccc1)c1c[nH]c2ccc(cc12)C(N)=N |r|
Show InChI InChI=1S/C26H30N4O3/c1-33-26(32)18-9-5-6-10-23(18)30-25(31)20(13-16-7-3-2-4-8-16)21-15-29-22-12-11-17(24(27)28)14-19(21)22/h2-4,7-8,11-12,14-15,18,20,23,29H,5-6,9-10,13H2,1H3,(H3,27,28)(H,30,31)/t18-,20?,23+/m1/s1
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 19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 15: 29-35 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.045
BindingDB Entry DOI: 10.7270/Q2K072H3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12806
PNG
(2,2,2-trifluoroacetic acid; N-[4-(1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2scc(c2c1)C1(CC1)C(=O)Nc1ccc(cc1)-n1cnc2ccccc12
Show InChI InChI=1S/C26H21N5OS/c27-24(28)16-5-10-23-19(13-16)20(14-33-23)26(11-12-26)25(32)30-17-6-8-18(9-7-17)31-15-29-21-3-1-2-4-22(21)31/h1-10,13-15H,11-12H2,(H3,27,28)(H,30,32)
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 22 -43.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 15: 29-35 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.045
BindingDB Entry DOI: 10.7270/Q2K072H3
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476868
PNG
(CHEMBL232367)
Show SMILES CC(C)CC(F)(F)NC(=O)C1(CCC1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C26H29F2N3O3/c1-16(2)15-26(27,28)30-24(34)25(13-8-14-25)23(33)29-21-19-11-5-4-9-17(19)18-10-6-7-12-20(18)31(3)22(21)32/h4-7,9-12,16,21H,8,13-15H2,1-3H3,(H,29,33)(H,30,34)/t21-/m0/s1
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 22n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12779
PNG
((2S)-N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl...)
Show SMILES NC(=N)c1ccc2[nH]cc([C@H](Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1 |r|
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m0/s1
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 26 -42.9n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12785
PNG
(5-amidinoindole 19 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc4ccccc4c3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C35H27FN6O/c36-29-18-25(42-20-40-32-7-3-4-8-33(32)42)12-14-31(29)41-35(43)27(16-21-9-10-22-5-1-2-6-23(22)15-21)28-19-39-30-13-11-24(34(37)38)17-26(28)30/h1-15,17-20,27,39H,16H2,(H3,37,38)(H,41,43)
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 28 -42.7n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476869
PNG
(CHEMBL232968)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)C2(CCCC2)C(=O)NCCC2CCCC2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C30H36N4O3/c1-34-24-16-8-7-15-23(24)25(22-13-3-2-4-14-22)32-26(27(34)35)33-29(37)30(18-9-10-19-30)28(36)31-20-17-21-11-5-6-12-21/h2-4,7-8,13-16,21,26H,5-6,9-12,17-20H2,1H3,(H,31,36)(H,33,37)/t26-/m1/s1
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 36n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12794
PNG
(5-amidinoindole 28 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(CC(=O)Nc3ccc(cc3)-n3cnc4ccccc34)Cc3ccccc3)c2c1
Show InChI InChI=1S/C32H28N6O/c33-32(34)22-10-15-28-26(17-22)27(19-35-28)23(16-21-6-2-1-3-7-21)18-31(39)37-24-11-13-25(14-12-24)38-20-36-29-8-4-5-9-30(29)38/h1-15,17,19-20,23,35H,16,18H2,(H3,33,34)(H,37,39)
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 36 -42.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50476874
PNG
(CHEMBL393520)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)C2(CCCC2)C(=O)NCc2cccs2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C28H28N4O3S/c1-32-22-14-6-5-13-21(22)23(19-10-3-2-4-11-19)30-24(25(32)33)31-27(35)28(15-7-8-16-28)26(34)29-18-20-12-9-17-36-20/h2-6,9-14,17,24H,7-8,15-16,18H2,1H3,(H,29,34)(H,31,35)/t24-/m1/s1
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 41n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes

Bioorg Med Chem Lett 17: 3910-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.102
BindingDB Entry DOI: 10.7270/Q2M90CFP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12793
PNG
(5-amidinoindole 27 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(Cc3ccccc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H28N6O/c33-31(34)22-10-15-28-27(18-22)24(19-35-28)17-23(16-21-6-2-1-3-7-21)32(39)37-25-11-13-26(14-12-25)38-20-36-29-8-4-5-9-30(29)38/h1-15,18-20,23,35H,16-17H2,(H3,33,34)(H,37,39)
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 45 -41.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12802
PNG
(2,2,2-trifluoroacetic acid; 3-(4-aminophenyl)-N-[4...)
Show SMILES NC(=N)c1ccc2scc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H26N6OS/c32-21-8-5-19(6-9-21)15-25(26-17-39-29-14-7-20(30(33)34)16-24(26)29)31(38)36-22-10-12-23(13-11-22)37-18-35-27-3-1-2-4-28(27)37/h1-14,16-18,25H,15,32H2,(H3,33,34)(H,36,38)
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 47 -41.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 15: 29-35 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.045
BindingDB Entry DOI: 10.7270/Q2K072H3
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))		BDBM12786
PNG
(3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3cccc(c3)C(O)=O)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H25FN6O3/c33-25-15-21(39-17-37-28-6-1-2-7-29(28)39)9-11-27(25)38-31(40)23(13-18-4-3-5-20(12-18)32(41)42)24-16-36-26-10-8-19(30(34)35)14-22(24)26/h1-12,14-17,23,36H,13H2,(H3,34,35)(H,38,40)(H,41,42)
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 59n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))		BDBM12777
PNG
(5-amidinoindole 13a | N-[4-(1H-1,3-benzodiazol-1-y...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)
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 63n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 15: 29-35 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.045
BindingDB Entry DOI: 10.7270/Q2K072H3
More data for this
Ligand-Target Pair
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