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Compile Data Set for Download or QSAR

Found 1708 hits with Last Name = 'soucy' and Initial = 'f'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.0310 -62.4 4n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.130 -58.7 10n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053967
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C31H54N6O9/c1-9-18(10-2)32-29(46)36-24(31(6,7)8)27(43)34-19(15-22(38)37-13-11-12-14-37)25(41)33-20(16-23(39)40)26(42)35-21(28(44)45)17-30(3,4)5/h18-21,24H,9-17H2,1-8H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H,44,45)(H2,32,36,46)/t19-,20-,21-,24+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50362985
PNG
(CHEMBL1945502)
Show SMILES COc1ccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)cc1CCCN(C)C
Show InChI InChI=1S/C24H26ClN5OS/c1-30(2)10-4-5-15-11-18(7-9-21(15)31-3)27-24-26-14-16-12-22(32)28-20-13-17(25)6-8-19(20)23(16)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,28,32)(H,26,27,29)
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n/an/a 1n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM748
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES Cc1cc(S[C@@H]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)[C@@H](C2)C(=O)NC(C)(C)C)nc(C)n1
Show InChI InChI=1S/C36H49N5O4S/c1-23-12-11-13-24(2)34(23)45-22-32(43)39-29(19-27-14-9-8-10-15-27)31(42)21-41-17-16-28(20-30(41)35(44)40-36(5,6)7)46-33-18-25(3)37-26(4)38-33/h8-15,18,28-31,42H,16-17,19-22H2,1-7H3,(H,39,43)(H,40,44)/t28-,29+,30+,31-/m1/s1
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n/an/a 1.5n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM747
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)Sc1ccncc1
Show InChI InChI=1S/C35H46N4O4S/c1-24-10-9-11-25(2)33(24)43-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(44-27-14-17-36-18-15-27)21-30(39)34(42)38-35(3,4)5/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1
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n/an/a 1.60n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM746
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)SCc1cccnc1
Show InChI InChI=1S/C36H48N4O4S/c1-25-11-9-12-26(2)34(25)44-23-33(42)38-30(19-27-13-7-6-8-14-27)32(41)22-40-18-16-29(45-24-28-15-10-17-37-21-28)20-31(40)35(43)39-36(3,4)5/h6-15,17,21,29-32,41H,16,18-20,22-24H2,1-5H3,(H,38,42)(H,39,43)/t29-,30+,31+,32-/m1/s1
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n/an/a 1.70n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM745
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)SCc1ccncc1
Show InChI InChI=1S/C36H48N4O4S/c1-25-10-9-11-26(2)34(25)44-23-33(42)38-30(20-27-12-7-6-8-13-27)32(41)22-40-19-16-29(45-24-28-14-17-37-18-15-28)21-31(40)35(43)39-36(3,4)5/h6-15,17-18,29-32,41H,16,19-24H2,1-5H3,(H,38,42)(H,39,43)/t29-,30+,31+,32-/m1/s1
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n/an/a 1.80n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50369164
PNG
(CHEMBL1169533)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](NC(=O)NC1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O
Show InChI InChI=1S/C32H54N6O9/c1-17(2)14-23(31(45)46)35-29(43)22(16-25(40)41)33-28(42)21(15-24(39)38-12-7-8-13-38)34-30(44)26(18(3)4)36-32(47)37-27-19(5)10-9-11-20(27)6/h17-23,26-27H,7-16H2,1-6H3,(H,33,42)(H,34,44)(H,35,43)(H,40,41)(H,45,46)(H2,36,37,47)/t19-,20+,21-,22+,23+,26+,27?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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n/an/a 2.60n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053968
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C30H53N5O9/c1-11-17(12-2)31-28(44)35-23(30(8,9)10)26(41)33-18(14-21(36)29(5,6)7)24(39)32-19(15-22(37)38)25(40)34-20(27(42)43)13-16(3)4/h16-20,23H,11-15H2,1-10H3,(H,32,39)(H,33,41)(H,34,40)(H,37,38)(H,42,43)(H2,31,35,44)/t18-,19-,20-,23+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50050831
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C30H52N6O9/c1-8-18(9-2)31-29(45)35-24(30(5,6)7)27(42)33-19(15-22(37)36-12-10-11-13-36)25(40)32-20(16-23(38)39)26(41)34-21(28(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H,32,40)(H,33,42)(H,34,41)(H,38,39)(H,43,44)(H2,31,35,45)/t19-,20-,21-,24+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50362988
PNG
(CHEMBL1945500)
Show SMILES CN(C)CCCc1cc(Cl)cc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C23H23Cl2N5S/c1-30(2)7-3-4-14-8-17(25)11-18(9-14)27-23-26-13-15-10-21(31)28-20-12-16(24)5-6-19(20)22(15)29-23/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,28,31)(H,26,27,29)
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n/an/a 5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK3


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50362985
PNG
(CHEMBL1945502)
Show SMILES COc1ccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)cc1CCCN(C)C
Show InChI InChI=1S/C24H26ClN5OS/c1-30(2)10-4-5-15-11-18(7-9-21(15)31-3)27-24-26-14-16-12-22(32)28-20-13-17(25)6-8-19(20)23(16)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,28,32)(H,26,27,29)
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n/an/a 5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK3


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053981
PNG
((S)-2-((S)-3-Carboxy-2-{(2R,5S)-2-(3,3-dimethyl-2-...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)C[C@@H](CC(=O)C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C31H54N4O9/c1-11-19(12-2)32-29(44)35-25(31(8,9)10)22(36)14-18(15-23(37)30(5,6)7)26(40)33-20(16-24(38)39)27(41)34-21(28(42)43)13-17(3)4/h17-21,25H,11-16H2,1-10H3,(H,33,40)(H,34,41)(H,38,39)(H,42,43)(H2,32,35,44)/t18-,20-,21-,25+/m0/s1
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Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053973
PNG
((S)-3-((S)-2-{(S)-2-[3-(1-Ethyl-propyl)-ureido]-3,...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CO)CC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C31H56N6O8/c1-9-19(10-2)33-29(45)36-25(31(6,7)8)28(44)35-21(15-23(39)37-13-11-12-14-37)27(43)34-22(16-24(40)41)26(42)32-20(18-38)17-30(3,4)5/h19-22,25,38H,9-18H2,1-8H3,(H,32,42)(H,34,43)(H,35,44)(H,40,41)(H2,33,36,45)/t20-,21-,22-,25+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50362986
PNG
(CHEMBL1945501)
Show SMILES CN(C)CCCc1cc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)ccc1F
Show InChI InChI=1S/C23H23ClFN5S/c1-30(2)9-3-4-14-10-17(6-8-19(14)25)27-23-26-13-15-11-21(31)28-20-12-16(24)5-7-18(20)22(15)29-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,28,31)(H,26,27,29)
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n/an/a 7n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK3


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM741
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
Show InChI InChI=1S/C36H48N4O5/c1-25-10-9-11-26(2)34(25)45-24-33(42)38-30(20-27-12-7-6-8-13-27)32(41)22-40-19-16-29(44-23-28-14-17-37-18-15-28)21-31(40)35(43)39-36(3,4)5/h6-15,17-18,29-32,41H,16,19-24H2,1-5H3,(H,38,42)(H,39,43)/t29-,30+,31+,32-/m1/s1
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n/an/a 7n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053984
PNG
((S)-2-{(S)-3-Carboxy-2-[(2S,5S)-5-[3-(1-ethyl-prop...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)C[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C31H53N5O9/c1-8-20(9-2)32-30(45)35-26(31(5,6)7)23(37)15-19(16-24(38)36-12-10-11-13-36)27(41)33-21(17-25(39)40)28(42)34-22(29(43)44)14-18(3)4/h18-22,26H,8-17H2,1-7H3,(H,33,41)(H,34,42)(H,39,40)(H,43,44)(H2,32,35,45)/t19-,21-,22-,26+/m0/s1
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Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50050828
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-3-methyl-2-[3-(...)
Show SMILES CCCC(CCC)NC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C31H54N6O9/c1-7-11-20(12-8-2)32-31(46)36-26(19(5)6)29(43)34-21(16-24(38)37-13-9-10-14-37)27(41)33-22(17-25(39)40)28(42)35-23(30(44)45)15-18(3)4/h18-23,26H,7-17H2,1-6H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H,44,45)(H2,32,36,46)/t21-,22-,23-,26-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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n/an/a 8.40n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50362984
PNG
(CHEMBL1945801)
Show SMILES CN(C)CCCc1cc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)ccc1C(F)(F)F
Show InChI InChI=1S/C24H23ClF3N5S/c1-33(2)9-3-4-14-10-17(6-8-19(14)24(26,27)28)30-23-29-13-15-11-21(34)31-20-12-16(25)5-7-18(20)22(15)32-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,31,34)(H,29,30,32)
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n/an/a 9n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK3


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50362981
PNG
(CHEMBL1945171)
Show SMILES CN(C)CCCc1ccc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C24H26ClN5S/c1-15-6-7-16(5-4-10-30(2)3)11-20(15)28-24-26-14-17-12-22(31)27-21-13-18(25)8-9-19(21)23(17)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,27,31)(H,26,28,29)
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n/an/a 10n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50362982
PNG
(CHEMBL1945170)
Show SMILES CN(C)CCCc1cccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)c1
Show InChI InChI=1S/C23H24ClN5S/c1-29(2)10-4-6-15-5-3-7-18(11-15)26-23-25-14-16-12-21(30)27-20-13-17(24)8-9-19(20)22(16)28-23/h3,5,7-9,11,13-14H,4,6,10,12H2,1-2H3,(H,27,30)(H,25,26,28)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329844
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(6-tert-butylpyridin-2-y...)
Show SMILES CC(C)(C)c1cccc(n1)-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C21H28N6O5S/c1-21(2,3)16-6-4-5-13(24-16)14-10-18-23-8-7-17(27(18)26-14)25-15-9-12(19(28)20(15)29)11-32-33(22,30)31/h4-8,10,12,15,19-20,25,28-29H,9,11H2,1-3H3,(H2,22,30,31)/t12-,15-,19-,20+/m1/s1
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n/an/a<10n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329845
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(3,3-dimethyl-1,3-dihydr...)
Show SMILES CC1(C)OCc2ccc(cc12)-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C22H27N5O6S/c1-22(2)15-7-12(3-4-13(15)10-32-22)16-9-19-24-6-5-18(27(19)26-16)25-17-8-14(20(28)21(17)29)11-33-34(23,30)31/h3-7,9,14,17,20-21,25,28-29H,8,10-11H2,1-2H3,(H2,23,30,31)/t14-,17-,20-,21+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329846
PNG
((rac)-[(1R,2R,3S,4R)-4-{[2-(5-chloro-1H-indol-3-yl...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2c[nH]c3ccc(Cl)cc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H21ClN6O5S/c21-11-1-2-14-12(6-11)13(8-24-14)15-7-18-23-4-3-17(27(18)26-15)25-16-5-10(19(28)20(16)29)9-32-33(22,30)31/h1-4,6-8,10,16,19-20,24-25,28-29H,5,9H2,(H2,22,30,31)/t10-,16-,19-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329847
PNG
((rac)-[(1R,2R,3S,4R)-4-{[2-(6-chloro-1H-indol-3-yl...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H21ClN6O5S/c21-11-1-2-12-13(8-24-14(12)6-11)15-7-18-23-4-3-17(27(18)26-15)25-16-5-10(19(28)20(16)29)9-32-33(22,30)31/h1-4,6-8,10,16,19-20,24-25,28-29H,5,9H2,(H2,22,30,31)/t10-,16-,19-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329848
PNG
((rac)-((1R,2R,3S,4R)-4-((2-(Dibenzo[b,d]thiophen-4...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2cccc3c4ccccc4sc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C24H23N5O5S2/c25-36(32,33)34-12-13-10-18(23(31)22(13)30)27-20-8-9-26-21-11-17(28-29(20)21)16-6-3-5-15-14-4-1-2-7-19(14)35-24(15)16/h1-9,11,13,18,22-23,27,30-31H,10,12H2,(H2,25,32,33)/t13-,18-,22-,23+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329849
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(5-chloro-2-(trifluorome...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2cc(Cl)ccc2OC(F)(F)F)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C19H19ClF3N5O6S/c20-10-1-2-14(34-19(21,22)23)11(6-10)12-7-16-25-4-3-15(28(16)27-12)26-13-5-9(17(29)18(13)30)8-33-35(24,31)32/h1-4,6-7,9,13,17-18,26,29-30H,5,8H2,(H2,24,31,32)/t9-,13-,17-,18+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329850
PNG
((rac)-((1R,2R,3S,4R)-2,3-dihydroxy-4-(2-(3-(1,1,1-...)
Show SMILES CC(C)(c1cccc(c1)-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1)C(F)(F)F
Show InChI InChI=1S/C22H26F3N5O5S/c1-21(2,22(23,24)25)14-5-3-4-12(8-14)15-10-18-27-7-6-17(30(18)29-15)28-16-9-13(19(31)20(16)32)11-35-36(26,33)34/h3-8,10,13,16,19-20,28,31-32H,9,11H2,1-2H3,(H2,26,33,34)/t13-,16-,19-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329853
PNG
((rac)-((1R,2R,3S,4R)-4-((2-(Benzo[b]thiophen-4-yl)...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2cccc3sccc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H21N5O5S2/c21-32(28,29)30-10-11-8-15(20(27)19(11)26)23-17-4-6-22-18-9-14(24-25(17)18)12-2-1-3-16-13(12)5-7-31-16/h1-7,9,11,15,19-20,23,26-27H,8,10H2,(H2,21,28,29)/t11-,15-,19-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329854
PNG
((rac)-[(1R,2R,3S,4R)-4-{[2-(9H-carbazol-2-yl)pyraz...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2ccc3c(c2)[nH]c2ccccc32)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C24H24N6O5S/c25-36(33,34)35-12-14-10-20(24(32)23(14)31)28-21-7-8-26-22-11-18(29-30(21)22)13-5-6-16-15-3-1-2-4-17(15)27-19(16)9-13/h1-9,11,14,20,23-24,27-28,31-32H,10,12H2,(H2,25,33,34)/t14-,20-,23-,24+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329807
PNG
((rac)-((1R,2R,3S,4R)-4-((2-(3-(tert-Butyl)phenyl)p...)
Show SMILES CC(C)(C)c1cccc(c1)-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C22H29N5O5S/c1-22(2,3)15-6-4-5-13(9-15)16-11-19-24-8-7-18(27(19)26-16)25-17-10-14(20(28)21(17)29)12-32-33(23,30)31/h4-9,11,14,17,20-21,25,28-29H,10,12H2,1-3H3,(H2,23,30,31)/t14-,17-,20-,21+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329857
PNG
((rac)-((1R,2R,3S,4R)-2,3-Dihydroxy-4-((2-(2-methox...)
Show SMILES COc1ccc(cc1-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1)C(F)(F)F
Show InChI InChI=1S/C20H22F3N5O6S/c1-33-15-3-2-11(20(21,22)23)7-12(15)13-8-17-25-5-4-16(28(17)27-13)26-14-6-10(18(29)19(14)30)9-34-35(24,31)32/h2-5,7-8,10,14,18-19,26,29-30H,6,9H2,1H3,(H2,24,31,32)/t10-,14-,18-,19+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329858
PNG
((rac)-((1R,2R,3S,4R)-2,3-Dihydroxy-4-((2-(2-methox...)
Show SMILES COc1ccc(OC(F)(F)F)cc1-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C20H22F3N5O7S/c1-33-15-3-2-11(35-20(21,22)23)7-12(15)13-8-17-25-5-4-16(28(17)27-13)26-14-6-10(18(29)19(14)30)9-34-36(24,31)32/h2-5,7-8,10,14,18-19,26,29-30H,6,9H2,1H3,(H2,24,31,32)/t10-,14-,18-,19+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329859
PNG
((rac)-[(1R,2R,3S,4R)-2,3-dihydroxy-4-{[2-(2-phenyl...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2cnc(o2)-c2ccccc2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H22N6O6S/c22-34(30,31)32-11-13-8-15(20(29)19(13)28)25-17-6-7-23-18-9-14(26-27(17)18)16-10-24-21(33-16)12-4-2-1-3-5-12/h1-7,9-10,13,15,19-20,25,28-29H,8,11H2,(H2,22,30,31)/t13-,15-,19-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329862
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(4-fluoro-2-methoxypheny...)
Show SMILES COc1cc(F)ccc1-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C19H22FN5O6S/c1-30-15-7-11(20)2-3-12(15)13-8-17-22-5-4-16(25(17)24-13)23-14-6-10(18(26)19(14)27)9-31-32(21,28)29/h2-5,7-8,10,14,18-19,23,26-27H,6,9H2,1H3,(H2,21,28,29)/t10-,14-,18-,19+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329863
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(5-chlorobenzo[b]thiophe...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2csc3ccc(Cl)cc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H20ClN5O5S2/c21-11-1-2-16-12(6-11)13(9-32-16)14-7-18-23-4-3-17(26(18)25-14)24-15-5-10(19(27)20(15)28)8-31-33(22,29)30/h1-4,6-7,9-10,15,19-20,24,27-28H,5,8H2,(H2,22,29,30)/t10-,15-,19-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329864
PNG
((rac)-((1R,2R,3S,4R)-2,3-dihydroxy-4-(2-(2-methoyp...)
Show SMILES COc1ccccc1-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C19H23N5O6S/c1-29-15-5-3-2-4-12(15)13-9-17-21-7-6-16(24(17)23-13)22-14-8-11(18(25)19(14)26)10-30-31(20,27)28/h2-7,9,11,14,18-19,22,25-26H,8,10H2,1H3,(H2,20,27,28)/t11-,14-,18-,19+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329867
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(1H-indol-4-yl)pyrazolo[...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2cccc3[nH]ccc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H22N6O5S/c21-32(29,30)31-10-11-8-16(20(28)19(11)27)24-17-5-7-23-18-9-15(25-26(17)18)12-2-1-3-14-13(12)4-6-22-14/h1-7,9,11,16,19-20,22,24,27-28H,8,10H2,(H2,21,29,30)/t11-,16-,19-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329868
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(3-(cyclopropylmethylthi...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2cccc(SCC3CC3)c2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C22H27N5O5S2/c23-34(30,31)32-11-15-9-18(22(29)21(15)28)25-19-6-7-24-20-10-17(26-27(19)20)14-2-1-3-16(8-14)33-12-13-4-5-13/h1-3,6-8,10,13,15,18,21-22,25,28-29H,4-5,9,11-12H2,(H2,23,30,31)/t15-,18-,21-,22+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329869
PNG
((rac)-((1R,2R,3S,4R)-2,3-dihydroxy-4-(2-(3-(piperi...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2cccc(c2)N2CCCCC2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C23H30N6O5S/c24-35(32,33)34-14-16-12-19(23(31)22(16)30)26-20-7-8-25-21-13-18(27-29(20)21)15-5-4-6-17(11-15)28-9-2-1-3-10-28/h4-8,11,13,16,19,22-23,26,30-31H,1-3,9-10,12,14H2,(H2,24,32,33)/t16-,19-,22-,23+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329870
PNG
((rac)-((1R,2R,3S,4R)-2,3-dihydroxy-4-(2-(3-morphol...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2cccc(c2)N2CCOCC2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C22H28N6O6S/c23-35(31,32)34-13-15-11-18(22(30)21(15)29)25-19-4-5-24-20-12-17(26-28(19)20)14-2-1-3-16(10-14)27-6-8-33-9-7-27/h1-5,10,12,15,18,21-22,25,29-30H,6-9,11,13H2,(H2,23,31,32)/t15-,18-,21-,22+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329873
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(5-fluorobenzo[b]thiophe...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2csc3ccc(F)cc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H20FN5O5S2/c21-11-1-2-16-12(6-11)13(9-32-16)14-7-18-23-4-3-17(26(18)25-14)24-15-5-10(19(27)20(15)28)8-31-33(22,29)30/h1-4,6-7,9-10,15,19-20,24,27-28H,5,8H2,(H2,22,29,30)/t10-,15-,19-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329874
PNG
((rac)-((1R,2R,3S,4R)-2,3-dihydroxy-4-(2-(3-(2-meth...)
Show SMILES COC(C)(C)c1cccc(c1)-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C22H29N5O6S/c1-22(2,32-3)15-6-4-5-13(9-15)16-11-19-24-8-7-18(27(19)26-16)25-17-10-14(20(28)21(17)29)12-33-34(23,30)31/h4-9,11,14,17,20-21,25,28-29H,10,12H2,1-3H3,(H2,23,30,31)/t14-,17-,20-,21+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329875
PNG
((rac)-[(1R,2R,3S,4R)-4-{[2-(3-ethynylphenyl)pyrazo...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2cccc(c2)C#C)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H21N5O5S/c1-2-12-4-3-5-13(8-12)15-10-18-22-7-6-17(25(18)24-15)23-16-9-14(19(26)20(16)27)11-30-31(21,28)29/h1,3-8,10,14,16,19-20,23,26-27H,9,11H2,(H2,21,28,29)/t14-,16-,19-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329876
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(3-(2-ethoxypropan-2-yl)...)
Show SMILES CCOC(C)(C)c1cccc(c1)-c1cc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2n1
Show InChI InChI=1S/C23H31N5O6S/c1-4-33-23(2,3)16-7-5-6-14(10-16)17-12-20-25-9-8-19(28(20)27-17)26-18-11-15(21(29)22(18)30)13-34-35(24,31)32/h5-10,12,15,18,21-22,26,29-30H,4,11,13H2,1-3H3,(H2,24,31,32)/t15-,18-,21-,22+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329877
PNG
((rac)-((1R,2R,3S,4R)-2,3-dihydroxy-4-(2-(9-oxo-9H-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2ccc3-c4ccccc4C(=O)c3c2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C25H23N5O6S/c26-37(34,35)36-12-14-10-20(25(33)23(14)31)28-21-7-8-27-22-11-19(29-30(21)22)13-5-6-16-15-3-1-2-4-17(15)24(32)18(16)9-13/h1-9,11,14,20,23,25,28,31,33H,10,12H2,(H2,26,34,35)/t14-,20-,23-,25+/m1/s1
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UniChem
Article
US Patent
n/an/a<10n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
E2 ubiquitin-conjugating enzyme E1


(Homo sapiens (Human))
BDBM329878
PNG
((rac)-((1R,2R,3S,4R)-4-(2-(benzofuran-2-yl)pyrazol...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2cc3ccccc3o2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H21N5O6S/c21-32(28,29)30-10-12-7-14(20(27)19(12)26)23-17-5-6-22-18-9-13(24-25(17)18)16-8-11-3-1-2-4-15(11)31-16/h1-6,8-9,12,14,19-20,23,26-27H,7,10H2,(H2,21,28,29)/t12-,14-,19-,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a<10n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The UAE enzymatic reaction totals 50 μL and contains 50 mmol HEPES (pH 7.5), 0.05% BSA, 2.5 mM MgCl2, 0.1 uM ATP, 8 nM GST-Ubc-2, 35 nM flag-ubi...


US Patent US9663525 (2017)


Article DOI: 10.1021/jm0500875
More data for this
Ligand-Target Pair
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