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Compile Data Set for Download or QSAR

Found 512 hits with Last Name = 'shu' and Initial = 'c'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156147
PNG
(1-(2,3-Dimethyl-butyrylamino)-3,4-dihydroxy-5-(2-h...)
Show SMILES CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C27H33N2O8/c1-14(2)15(3)25(34)29-26(35)23(33)21(31)22(32)24(37-17-10-5-4-6-11-17)27(36)28-20-18-12-8-7-9-16(18)13-19(20)30/h4-12,14-15,19-24,30-32H,13H2,1-3H3,(H,28,36)(H,29,34,35)/q-1/t15-,19-,20?,21+,22+,23+,24+/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156140
PNG
(1,6-Bis-(2,3-dimethyl-butyrylamino)-3,4-dihydroxy-...)
Show SMILES COC(=O)\C=C\c1ccc(O[C@H]([C@H](O)[C@@H](O)[C@@H]([O-])C(=O)NC(=O)[C@@H](C)C(C)C)C(=O)NC(=O)[C@@H](C)C(C)C)cc1
Show InChI InChI=1S/C28H39N2O10/c1-14(2)16(5)25(35)29-27(37)23(34)21(32)22(33)24(28(38)30-26(36)17(6)15(3)4)40-19-11-8-18(9-12-19)10-13-20(31)39-7/h8-17,21-24,32-33H,1-7H3,(H,29,35,37)(H,30,36,38)/q-1/b13-10+/t16-,17-,21+,22+,23+,24+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.230n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 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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0.230n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM13934
PNG
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156143
PNG
(1,6-Bis-(2,3-dimethyl-butyrylamino)-3,4-dihydroxy-...)
Show SMILES CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccc(cc1)C1CCCC(=O)C1=O)C(=O)NC(=O)[C@@H](C)C(C)C
Show InChI InChI=1S/C30H41N2O10/c1-14(2)16(5)27(38)31-29(40)25(37)23(35)24(36)26(30(41)32-28(39)17(6)15(3)4)42-19-12-10-18(11-13-19)20-8-7-9-21(33)22(20)34/h10-17,20,23-26,35-36H,7-9H2,1-6H3,(H,31,38,40)(H,32,39,41)/q-1/t16-,17-,20?,23+,24+,25+,26+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156141
PNG
(5-(4-Bromo-phenoxy)-1,6-bis-(2,3-dimethyl-butyryla...)
Show SMILES CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccc(Br)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
Show InChI InChI=1S/C24H34BrN2O8/c1-11(2)13(5)21(31)26-23(33)19(30)17(28)18(29)20(35-16-9-7-15(25)8-10-16)24(34)27-22(32)14(6)12(3)4/h7-14,17-20,28-29H,1-6H3,(H,26,31,33)(H,27,32,34)/q-1/t13-,14-,17+,18+,19+,20+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156146
PNG
((1R,2S,3R,4R)-1,4-bis({[(2S)-2,3-dimethylbutanoyl]...)
Show SMILES CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)C(C)C
Show InChI InChI=1S/C24H35N2O8/c1-12(2)14(5)21(30)25-23(32)19(29)17(27)18(28)20(34-16-10-8-7-9-11-16)24(33)26-22(31)15(6)13(3)4/h7-15,17-20,27-28H,1-6H3,(H,25,30,32)(H,26,31,33)/q-1/t14-,15-,17+,18+,19+,20+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156152
PNG
(1,6-Bis-(2,3-dimethyl-butyrylamino)-3,4-dihydroxy-...)
Show SMILES CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccc(cc1)-c1nccs1)C(=O)NC(=O)[C@@H](C)C(C)C
Show InChI InChI=1S/C27H36N3O8S/c1-13(2)15(5)23(34)29-25(36)21(33)19(31)20(32)22(26(37)30-24(35)16(6)14(3)4)38-18-9-7-17(8-10-18)27-28-11-12-39-27/h7-16,19-22,31-32H,1-6H3,(H,29,34,36)(H,30,35,37)/q-1/t15-,16-,19+,20+,21+,22+/m0/s1
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0.550n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156138
PNG
(2,3-Dihydroxy-1,4-bis-(2-hydroxy-indan-1-ylcarbamo...)
Show SMILES O[C@H]([C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12)[C@@H]([O-])C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H31N2O8/c33-21-14-16-8-4-6-12-19(16)23(21)31-29(38)27(37)25(35)26(36)28(40-18-10-2-1-3-11-18)30(39)32-24-20-13-7-5-9-17(20)15-22(24)34/h1-13,21-28,33-36H,14-15H2,(H,31,38)(H,32,39)/q-1/t21-,22-,23?,24?,25+,26+,27+,28+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156154
PNG
(1,6-Bis-(2,3-dimethyl-butyrylamino)-3,4-dihydroxy-...)
Show SMILES CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccc(cc1)-c1ccccn1)C(=O)NC(=O)[C@@H](C)C(C)C
Show InChI InChI=1S/C29H38N3O8/c1-15(2)17(5)26(36)31-28(38)24(35)22(33)23(34)25(29(39)32-27(37)18(6)16(3)4)40-20-12-10-19(11-13-20)21-9-7-8-14-30-21/h7-18,22-25,33-34H,1-6H3,(H,31,36,38)(H,32,37,39)/q-1/t17-,18-,22+,23+,24+,25+/m0/s1
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0.610n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156155
PNG
(1,6-Bis-(2,3-dimethyl-butyrylamino)-3,4-dihydroxy-...)
Show SMILES CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccc(CCc2ccccc2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
Show InChI InChI=1S/C32H43N2O8/c1-18(2)20(5)29(38)33-31(40)27(37)25(35)26(36)28(32(41)34-30(39)21(6)19(3)4)42-24-16-14-23(15-17-24)13-12-22-10-8-7-9-11-22/h7-11,14-21,25-28,35-36H,12-13H2,1-6H3,(H,33,38,40)(H,34,39,41)/q-1/t20-,21-,25+,26+,27+,28+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156142
PNG
(1,6-Bis-(2,3-dimethyl-butyrylamino)-3,4-dihydroxy-...)
Show SMILES CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccc(cc1)C1=CC=[S+]C1)C(=O)NC(=O)[C@@H](C)C(C)C
Show InChI InChI=1S/C28H38N2O8S/c1-14(2)16(5)25(34)29-27(36)23(33)21(31)22(32)24(28(37)30-26(35)17(6)15(3)4)38-20-9-7-18(8-10-20)19-11-12-39-13-19/h7-12,14-17,21-24,31-32H,13H2,1-6H3,(H,29,34,36)(H,30,35,37)/t16-,17-,21+,22+,23+,24+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156148
PNG
(3,5-Dihydroxy-2-phenoxy-hexanedioic acid bis-[(2-h...)
Show SMILES O[C@H](C[C@@H](O)C(=O)NC1[C@H](O)Cc2ccccc12)[C@@H](Oc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H32N2O7/c33-22-14-17-8-4-6-12-20(17)26(22)31-29(37)25(36)16-24(35)28(39-19-10-2-1-3-11-19)30(38)32-27-21-13-7-5-9-18(21)15-23(27)34/h1-13,22-28,33-36H,14-16H2,(H,31,37)(H,32,38)/t22-,23+,24-,25-,26?,27?,28-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156153
PNG
(1,6-Bis-(2,3-dimethyl-butyrylamino)-3,4-dihydroxy-...)
Show SMILES CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccc(cc1)-c1cccc(c1)[N+]([O-])=O)C(=O)NC(=O)[C@@H](C)C(C)C
Show InChI InChI=1S/C30H38N3O10/c1-15(2)17(5)27(37)31-29(39)25(36)23(34)24(35)26(30(40)32-28(38)18(6)16(3)4)43-22-12-10-19(11-13-22)20-8-7-9-21(14-20)33(41)42/h7-18,23-26,34-35H,1-6H3,(H,31,37,39)(H,32,38,40)/q-1/t17-,18-,23+,24+,25+,26+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM346
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxyme...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
Show InChI InChI=1S/C34H38N2O8S/c37-21-27-15-11-25(12-16-27)19-35-31(23-43-29-7-3-1-4-8-29)33(39)34(40)32(24-44-30-9-5-2-6-10-30)36(45(35,41)42)20-26-13-17-28(22-38)18-14-26/h1-18,31-34,37-40H,19-24H2/t31-,32-,33+,34+/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156145
PNG
(2,7-Bis-[3-(1-hydroxyamino-ethyl)-benzyl]-1,1-diox...)
Show SMILES CC(NO)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(C)NO)S2(=O)=O)c1
Show InChI InChI=1S/C36H44N4O8S/c1-25(37-43)29-13-9-11-27(19-29)21-39-33(23-47-31-15-5-3-6-16-31)35(41)36(42)34(24-48-32-17-7-4-8-18-32)40(49(39,45)46)22-28-12-10-14-30(20-28)26(2)38-44/h3-20,25-26,33-38,41-44H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1
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5.60n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50029770
PNG
(4-amino-N-(5-methyl-isoxazol-3-yl)-benzenesulfonam...)
Show SMILES Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
Show InChI InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
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10.1n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121501
PNG
(CHEMBL345603 | {1-[1-Benzyl-3-(2-tert-butylcarbamo...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H41N5O6/c1-33(2,3)38-30(41)24-16-10-11-17-25(24)35-20-28(39)26(18-22-12-6-4-7-13-22)36-31(42)27(19-29(34)40)37-32(43)44-21-23-14-8-5-9-15-23/h4-17,26-28,35,39H,18-21H2,1-3H3,(H2,34,40)(H,36,42)(H,37,43)(H,38,41)/t26-,27-,28+/m0/s1
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37n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156149
PNG
((1R,2R,3S,4R)-1,4-bis({[(2S)-2,3-dimethylbutanoyl]...)
Show SMILES CC(C)[C@H](C)C(=O)NC(=O)[C@H]([O-])[C@@H](O)[C@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)C(C)C
Show InChI InChI=1S/C24H35N2O8/c1-12(2)14(5)21(30)25-23(32)19(29)17(27)18(28)20(34-16-10-8-7-9-11-16)24(33)26-22(31)15(6)13(3)4/h7-15,17-20,27-28H,1-6H3,(H,25,30,32)(H,26,31,33)/q-1/t14-,15-,17-,18-,19+,20+/m0/s1
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40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121510
PNG
(CHEMBL150908 | N*1*-[1-Benzyl-3-(2-tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C35H40N6O5/c1-35(2,3)41-32(44)24-14-8-10-16-26(24)37-21-30(42)28(19-22-11-5-4-6-12-22)39-34(46)29(20-31(36)43)40-33(45)27-18-17-23-13-7-9-15-25(23)38-27/h4-18,28-30,37,42H,19-21H2,1-3H3,(H2,36,43)(H,39,46)(H,40,45)(H,41,44)/t28-,29-,30-/m0/s1
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55n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156150
PNG
(1,6-Bis-(2,3-dimethyl-butyrylamino)-5-ethoxy-3,4-d...)
Show SMILES CCO[C@H]([C@H](O)[C@@H](O)[C@@H]([O-])C(=O)NC(=O)[C@@H](C)C(C)C)C(=O)NC(=O)[C@@H](C)C(C)C
Show InChI InChI=1S/C20H35N2O8/c1-8-30-16(20(29)22-18(27)12(7)10(4)5)14(24)13(23)15(25)19(28)21-17(26)11(6)9(2)3/h9-16,23-24H,8H2,1-7H3,(H,21,26,28)(H,22,27,29)/q-1/t11-,12-,13+,14+,15+,16+/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156139
PNG
(3,4-Dihydroxy-1,6-bis-[3-(4-hydroxy-phenyl)-2-meth...)
Show SMILES C[C@@H](Cc1ccc(O)cc1)C(=O)NC(=O)[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)Cc1ccc(O)cc1
Show InChI InChI=1S/C32H35N2O10/c1-18(16-20-8-12-22(35)13-9-20)29(40)33-31(42)27(39)25(37)26(38)28(44-24-6-4-3-5-7-24)32(43)34-30(41)19(2)17-21-10-14-23(36)15-11-21/h3-15,18-19,25-28,35-38H,16-17H2,1-2H3,(H,33,40,42)(H,34,41,43)/q-1/t18-,19-,25+,26+,27+,28+/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50155301
PNG
(CHEMBL3781659)
Show SMILES OC(=O)CSc1nnc(NC(=S)Nc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C12H9F3N4O2S3/c13-12(14,15)6-2-1-3-7(4-6)16-9(22)17-10-18-19-11(24-10)23-5-8(20)21/h1-4H,5H2,(H,20,21)(H2,16,17,18,22)
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8.13E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of diphenolase activity of mushroom tyrosinase preincubated for 10 mins followed by addition of L-DOPA measured for 5 mins ...


Bioorg Med Chem 24: 1866-71 (2016)


Article DOI: 10.1016/j.bmc.2016.03.013
BindingDB Entry DOI: 10.7270/Q21838DH
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181139
PNG
((S)-2-amino-2-cyclopropyl-1-((S)-4-(2,5-difluoroph...)
Show SMILES N[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H20F2N2O2/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(26)8-13)25(11-14)21(27)20(24)12-4-5-12/h1-3,6-10,12,19-20,26H,4-5,11,24H2/t19-,20-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM236561
PNG
(US9365572, 30)
Show SMILES FC(F)(F)c1cccc(c1)-n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ccc3c2)c(=O)[nH]c1=O
Show InChI InChI=1S/C24H13F3N6O2/c25-24(26,27)14-2-1-3-15(9-14)33-20-16(22(34)32-23(33)35)11-29-18-5-4-17(31-19(18)20)13-8-12-6-7-28-21(12)30-10-13/h1-11H,(H,28,30)(H,32,34,35)
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n/an/a 1.12n/an/an/an/a7.525



Xuanzhu Pharma Co., Ltd.

US Patent


Assay Description
Agents: 1-fold kinase buffer: 50 mM HEPES, pH 7.5, 10 mM MgCl2, 1 mM EGTA, 3 mM MnCl2, 0.01% Tween-20, 2 mM DTT. 4-fold kinase solution: mTOR kinase ...


US Patent US9365572 (2016)


BindingDB Entry DOI: 10.7270/Q20C4TNC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181138
PNG
((S)-2-amino-1-((S)-4-(2,5-difluorophenyl)-2-(3-hyd...)
Show SMILES CC(C)[C@H](N)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H22F2N2O2/c1-12(2)20(24)21(27)25-11-14(17-10-15(22)6-7-18(17)23)9-19(25)13-4-3-5-16(26)8-13/h3-10,12,19-20,26H,11,24H2,1-2H3/t19-,20-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181137
PNG
((S)-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphen...)
Show SMILES CC(C)(C)[C@H](O)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C22H23F2NO3/c1-22(2,3)20(27)21(28)25-12-14(17-11-15(23)7-8-18(17)24)10-19(25)13-5-4-6-16(26)9-13/h4-11,19-20,26-27H,12H2,1-3H3/t19-,20+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24060
PNG
((2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluoro...)
Show SMILES N[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1
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n/an/a 2n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM236557
PNG
(US9365572, 5)
Show SMILES Nc1ccc(cn1)-c1ccc2ncc3c(n(-c4cccc(c4)C(F)(F)F)c(=O)[nH]c3=O)c2n1
Show InChI InChI=1S/C22H13F3N6O2/c23-22(24,25)12-2-1-3-13(8-12)31-19-14(20(32)30-21(31)33)10-27-16-6-5-15(29-18(16)19)11-4-7-17(26)28-9-11/h1-10H,(H2,26,28)(H,30,32,33)
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n/an/a 2.5n/an/an/an/a7.525



Xuanzhu Pharma Co., Ltd.

US Patent


Assay Description
Agents: 1-fold kinase buffer: 50 mM HEPES, pH 7.5, 10 mM MgCl2, 1 mM EGTA, 3 mM MnCl2, 0.01% Tween-20, 2 mM DTT. 4-fold kinase solution: mTOR kinase ...


US Patent US9365572 (2016)


BindingDB Entry DOI: 10.7270/Q20C4TNC
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24054
PNG
((2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(p...)
Show SMILES CN(C1CCNCC1)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
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n/an/a 2.60n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM236560
PNG
(US9365572, 20)
Show SMILES Nc1ncc(cn1)-c1ccc2ncc3c(n(-c4cccc(c4)C(F)(F)F)c(=O)[nH]c3=O)c2n1
Show InChI InChI=1S/C21H12F3N7O2/c22-21(23,24)11-2-1-3-12(6-11)31-17-13(18(32)30-20(31)33)9-26-15-5-4-14(29-16(15)17)10-7-27-19(25)28-8-10/h1-9H,(H2,25,27,28)(H,30,32,33)
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n/an/a 2.66n/an/an/an/a7.525



Xuanzhu Pharma Co., Ltd.

US Patent


Assay Description
Agents: 1-fold kinase buffer: 50 mM HEPES, pH 7.5, 10 mM MgCl2, 1 mM EGTA, 3 mM MnCl2, 0.01% Tween-20, 2 mM DTT. 4-fold kinase solution: mTOR kinase ...


US Patent US9365572 (2016)


BindingDB Entry DOI: 10.7270/Q20C4TNC
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24061
PNG
((2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phen...)
Show SMILES CC(C)(C)[C@H](N)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C22H24F2N2O/c1-22(2,3)20(25)21(27)26-13-15(17-12-16(23)9-10-18(17)24)11-19(26)14-7-5-4-6-8-14/h4-12,19-20H,13,25H2,1-3H3/t19-,20+/m0/s1
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n/an/a 2.70n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181141
PNG
((S)-2-cyclopropyl-1-((S)-4-(2,5-difluorophenyl)-2-...)
Show SMILES O[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H19F2NO3/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(25)8-13)24(11-14)21(27)20(26)12-4-5-12/h1-3,6-10,12,19-20,25-26H,4-5,11H2/t19-,20-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK2/CycE


(Homo sapiens (Human))
BDBM7673
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C19H19N7O3S/c1-29-12-11-23-30(27,28)15-6-4-14(5-7-15)24-19-20-10-8-16(25-19)17-13-21-18-3-2-9-22-26(17)18/h2-10,13,23H,11-12H2,1H3,(H,20,24,25)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7675
PNG
(Imidazo[1,2-b]pyridazine deriv. 2e | N-[3-(dimethy...)
Show SMILES CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C21H24N8O2S/c1-28(2)14-4-12-25-32(30,31)17-8-6-16(7-9-17)26-21-22-13-10-18(27-21)19-15-23-20-5-3-11-24-29(19)20/h3,5-11,13,15,25H,4,12,14H2,1-2H3,(H,22,26,27)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/CycE


(Homo sapiens (Human))
BDBM7679
PNG
(Imidazo[1,2-b]pyridazine deriv. 4b | N-(2-methoxye...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2c(C)nc3cccnn23)cc1
Show InChI InChI=1S/C20H21N7O3S/c1-14-19(27-18(24-14)4-3-10-22-27)17-9-11-21-20(26-17)25-15-5-7-16(8-6-15)31(28,29)23-12-13-30-2/h3-11,23H,12-13H2,1-2H3,(H,21,25,26)
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n/an/a 3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7647
PNG
(4-[(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidi...)
Show SMILES Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C18H16N6O2S/c1-12-17(24-11-3-2-4-16(24)21-12)15-9-10-20-18(23-15)22-13-5-7-14(8-6-13)27(19,25)26/h2-11H,1H3,(H2,19,25,26)(H,20,22,23)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 13: 3021-6 (2003)


Article DOI: 10.1016/S0960-894X(03)00638-3
BindingDB Entry DOI: 10.7270/Q2610XJ5
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7667
PNG
(4-[(4-{6-bromoimidazo[1,2-a]pyridin-3-yl}pyrimidin...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(Br)cn23)cc1
Show InChI InChI=1S/C20H19BrN6O3S/c1-30-11-10-24-31(28,29)16-5-3-15(4-6-16)25-20-22-9-8-17(26-20)18-12-23-19-7-2-14(21)13-27(18)19/h2-9,12-13,24H,10-11H2,1H3,(H,22,25,26)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7668
PNG
(4-[(4-{6-cyanoimidazo[1,2-a]pyridin-3-yl}pyrimidin...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(cn23)C#N)cc1
Show InChI InChI=1S/C21H19N7O3S/c1-31-11-10-25-32(29,30)17-5-3-16(4-6-17)26-21-23-9-8-18(27-21)19-13-24-20-7-2-15(12-22)14-28(19)20/h2-9,13-14,25H,10-11H2,1H3,(H,23,26,27)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7669
PNG
(4-({4-[6-(ethylsulfanyl)imidazo[1,2-a]pyridin-3-yl...)
Show SMILES CCSc1ccc2ncc(-c3ccnc(Nc4ccc(cc4)S(=O)(=O)NCCOC)n3)n2c1
Show InChI InChI=1S/C22H24N6O3S2/c1-3-32-17-6-9-21-24-14-20(28(21)15-17)19-10-11-23-22(27-19)26-16-4-7-18(8-5-16)33(29,30)25-12-13-31-2/h4-11,14-15,25H,3,12-13H2,1-2H3,(H,23,26,27)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7671
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C16H13N7O2S/c17-26(24,25)12-5-3-11(4-6-12)21-16-18-9-7-13(22-16)14-10-19-15-2-1-8-20-23(14)15/h1-10H,(H2,17,24,25)(H,18,21,22)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7672
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C17H15N7O2S/c1-18-27(25,26)13-6-4-12(5-7-13)22-17-19-10-8-14(23-17)15-11-20-16-3-2-9-21-24(15)16/h2-11,18H,1H3,(H,19,22,23)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24058
PNG
((2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phen...)
Show SMILES CC(C)[C@H](N)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H22F2N2O/c1-13(2)20(24)21(26)25-12-15(17-11-16(22)8-9-18(17)23)10-19(25)14-6-4-3-5-7-14/h3-11,13,19-20H,12,24H2,1-2H3/t19-,20-/m0/s1
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n/an/a 3.60n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181142
PNG
((S)-4-(2,5-difluorophenyl)-N-(2-hydroxyethyl)-2-(3...)
Show SMILES CN(CCO)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F
Show InChI InChI=1S/C20H20F2N2O3/c1-23(7-8-25)20(27)24-12-14(17-11-15(21)5-6-18(17)22)10-19(24)13-3-2-4-16(26)9-13/h2-6,9-11,19,25-26H,7-8,12H2,1H3/t19-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24057
PNG
(3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,...)
Show SMILES CC(C)(CN)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H22F2N2O/c1-21(2,13-24)20(26)25-12-15(17-11-16(22)8-9-18(17)23)10-19(25)14-6-4-3-5-7-14/h3-11,19H,12-13,24H2,1-2H3/t19-/m0/s1
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n/an/a 5.20n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 1775-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.030
BindingDB Entry DOI: 10.7270/Q27W69HG
More data for this
Ligand-Target Pair
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