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Compile Data Set for Download or QSAR

Found 126 hits with Last Name = 'cozens' and Initial = 'r'   
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
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/a 8n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM201
PNG
((2S)-N-[(2S,3S)-4-[(2S)-N'-(cyclohexylmethyl)-2-ac...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C |r|
Show InChI InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1
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n/an/a 8.5n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066461
PNG
(CHEMBL326408 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1cncs1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
Show InChI InChI=1S/C35H48N6O7S/c1-22(2)29(38-33(45)47-6)31(43)37-26(17-23-11-9-8-10-12-23)27(42)20-41(40-32(44)30(35(3,4)5)39-34(46)48-7)19-24-13-15-25(16-14-24)28-18-36-21-49-28/h8-16,18,21-22,26-27,29-30,42H,17,19-20H2,1-7H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)/t26-,27-,29-,30+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066474
PNG
(((S)-1-{(1S,2S)-1-Benzyl-2-hydroxy-3-[N'-((S)-2-me...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(cc1)-c1cncs1
Show InChI InChI=1S/C35H48N6O7S/c1-22(2)29(38-33(45)47-6)31(43)40-41(19-24-13-15-25(16-14-24)28-18-36-21-49-28)20-27(42)26(17-23-11-9-8-10-12-23)37-32(44)30(35(3,4)5)39-34(46)48-7/h8-16,18,21-22,26-27,29-30,42H,17,19-20H2,1-7H3,(H,37,44)(H,38,45)(H,39,46)(H,40,43)/t26-,27-,29-,30+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066462
PNG
(CHEMBL326347 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCC(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C29H49N5O7/c1-18(2)14-15-34(33-27(37)25(20(5)6)32-29(39)41-8)17-23(35)22(16-21-12-10-9-11-13-21)30-26(36)24(19(3)4)31-28(38)40-7/h9-13,18-20,22-25,35H,14-17H2,1-8H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/t22-,23-,24-,25-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066473
PNG
(CHEMBL325900 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1nccs1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
Show InChI InChI=1S/C35H48N6O7S/c1-22(2)28(38-33(45)47-6)30(43)37-26(19-23-11-9-8-10-12-23)27(42)21-41(40-31(44)29(35(3,4)5)39-34(46)48-7)20-24-13-15-25(16-14-24)32-36-17-18-49-32/h8-18,22,26-29,42H,19-21H2,1-7H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)/t26-,27-,28-,29+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066476
PNG
(CHEMBL333386 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
Show InChI InChI=1S/C37H50N6O7/c1-24(2)31(40-35(47)49-6)33(45)39-29(21-25-13-9-8-10-14-25)30(44)23-43(42-34(46)32(37(3,4)5)41-36(48)50-7)22-26-16-18-27(19-17-26)28-15-11-12-20-38-28/h8-20,24,29-32,44H,21-23H2,1-7H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t29-,30-,31-,32+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066459
PNG
(((S)-1-{(1S,2S)-1-Benzyl-3-[N'-((S)-2-ethoxycarbon...)
Show SMILES CCOC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(cc1)-c1cncs1
Show InChI InChI=1S/C36H50N6O7S/c1-8-49-35(47)39-30(23(2)3)32(44)41-42(20-25-14-16-26(17-15-25)29-19-37-22-50-29)21-28(43)27(18-24-12-10-9-11-13-24)38-33(45)31(36(4,5)6)40-34(46)48-7/h9-17,19,22-23,27-28,30-31,43H,8,18,20-21H2,1-7H3,(H,38,45)(H,39,47)(H,40,46)(H,41,44)/t27-,28-,30-,31+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM213
PNG
(2-Methyl-4-[[N-(methoxycarbonyl)-L-valinyl]amino]-...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)NN(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C35H47N7O7/c1-21(2)19-42(41-34(47)31(22(3)4)40-35(48)49-5)20-29(43)27(17-23-11-7-6-8-12-23)38-33(46)28(18-30(36)44)39-32(45)26-16-15-24-13-9-10-14-25(24)37-26/h6-16,21-22,27-29,31,43H,17-20H2,1-5H3,(H2,36,44)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/t27-,28-,29-,31-/m0/s1
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n/an/a 23n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 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 |r|
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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n/an/a 26n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM206
PNG
(1-Cyclohexyl-2-N-[[(methoxycarbonyl)-L-valinyl]ami...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)CC1CCCCC1 |r|
Show InChI InChI=1S/C38H51N7O7/c1-24(2)34(43-38(51)52-3)37(50)44-45(22-26-14-8-5-9-15-26)23-32(46)30(20-25-12-6-4-7-13-25)41-36(49)31(21-33(39)47)42-35(48)29-19-18-27-16-10-11-17-28(27)40-29/h4,6-7,10-13,16-19,24,26,30-32,34,46H,5,8-9,14-15,20-23H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,51)(H,44,50)/t30-,31-,32-,34-/m0/s1
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n/an/a 27n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066475
PNG
(((S)-1-{N'-[(2S,3S)-2-Hydroxy-3-((S)-2-methoxycarb...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1nnn(C)n1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C35H51N9O7/c1-34(2,3)27(37-32(48)50-8)30(46)36-25(19-22-13-11-10-12-14-22)26(45)21-44(41-31(47)28(35(4,5)6)38-33(49)51-9)20-23-15-17-24(18-16-23)29-39-42-43(7)40-29/h10-18,25-28,45H,19-21H2,1-9H3,(H,36,46)(H,37,48)(H,38,49)(H,41,47)/t25-,26-,27+,28+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066472
PNG
(((S)-1-{(1S,2S)-1-Benzyl-2-hydroxy-3-[N'-((S)-2-me...)
Show SMILES CCC(C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C37H50N6O7/c1-7-25(4)33(41-37(48)50-6)34(45)39-30(21-26-13-9-8-10-14-26)31(44)23-43(42-35(46)32(24(2)3)40-36(47)49-5)22-27-16-18-28(19-17-27)29-15-11-12-20-38-29/h8-20,24-25,30-33,44H,7,21-23H2,1-6H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t25?,30-,31-,32-,33-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066468
PNG
(CHEMBL324521 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C36H48N6O7/c1-23(2)31(39-35(46)48-5)33(44)38-29(20-25-12-8-7-9-13-25)30(43)22-42(41-34(45)32(24(3)4)40-36(47)49-6)21-26-15-17-27(18-16-26)28-14-10-11-19-37-28/h7-19,23-24,29-32,43H,20-22H2,1-6H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t29-,30-,31-,32-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
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))
BDBM4876
PNG
(1-(3,4-Dichloroanilino)-4-(4-pyridylmethyl)phthala...)
Show SMILES Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C20H14Cl2N4/c21-17-6-5-14(12-18(17)22)24-20-16-4-2-1-3-15(16)19(25-26-20)11-13-7-9-23-10-8-13/h1-10,12H,11H2,(H,24,26)
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n/an/a 30n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM214
PNG
(1-(4-Methoxyphenyl)-2-[[N-(methoxycarbonyl)-L-vali...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1ccc(OC)cc1 |r|
Show InChI InChI=1S/C39H47N7O8/c1-24(2)35(44-39(52)54-4)38(51)45-46(22-26-14-17-28(53-3)18-15-26)23-33(47)31(20-25-10-6-5-7-11-25)42-37(50)32(21-34(40)48)43-36(49)30-19-16-27-12-8-9-13-29(27)41-30/h5-19,24,31-33,35,47H,20-23H2,1-4H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t31-,32-,33-,35-/m0/s1
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n/an/a 31n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066463
PNG
(((S)-1-{(1S,2S)-1-Benzyl-2-hydroxy-3-[N'-((S)-2-me...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C37H50N6O7/c1-24(2)31(40-35(47)49-6)33(45)42-43(22-26-16-18-27(19-17-26)28-15-11-12-20-38-28)23-30(44)29(21-25-13-9-8-10-14-25)39-34(46)32(37(3,4)5)41-36(48)50-7/h8-20,24,29-32,44H,21-23H2,1-7H3,(H,39,46)(H,40,47)(H,41,48)(H,42,45)/t29-,30-,31-,32+/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066465
PNG
(CHEMBL442013 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1cncs1)NC(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C34H46N6O7S/c1-21(2)29(37-33(44)46-5)31(42)36-26(16-23-10-8-7-9-11-23)27(41)19-40(39-32(43)30(22(3)4)38-34(45)47-6)18-24-12-14-25(15-13-24)28-17-35-20-48-28/h7-15,17,20-22,26-27,29-30,41H,16,18-19H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t26-,27-,29-,30-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066467
PNG
(CHEMBL114039 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1nccs1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C36H50N6O7S/c1-35(2,3)28(39-33(46)48-7)30(44)38-26(20-23-12-10-9-11-13-23)27(43)22-42(41-31(45)29(36(4,5)6)40-34(47)49-8)21-24-14-16-25(17-15-24)32-37-18-19-50-32/h9-19,26-29,43H,20-22H2,1-8H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t26-,27-,28+,29+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066469
PNG
(CHEMBL113943 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES CCOC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)Cc1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C37H50N6O7/c1-7-50-37(48)41-33(25(4)5)35(46)42-43(22-27-16-18-28(19-17-27)29-15-11-12-20-38-29)23-31(44)30(21-26-13-9-8-10-14-26)39-34(45)32(24(2)3)40-36(47)49-6/h8-20,24-25,30-33,44H,7,21-23H2,1-6H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t30-,31-,32-,33-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066471
PNG
(((S)-1-{N'-Biphenyl-4-ylmethyl-N'-[(2S,3S)-2-hydro...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C37H49N5O7/c1-24(2)32(39-36(46)48-5)34(44)38-30(21-26-13-9-7-10-14-26)31(43)23-42(41-35(45)33(25(3)4)40-37(47)49-6)22-27-17-19-29(20-18-27)28-15-11-8-12-16-28/h7-20,24-25,30-33,43H,21-23H2,1-6H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t30-,31-,32-,33-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM216
PNG
(2-Methyl-4-[[N-(benzyloxycarbonyl)-L-valinyl]amino...)
Show SMILES CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C41H51N7O7/c1-26(2)23-48(47-40(53)37(27(3)4)46-41(54)55-25-29-15-9-6-10-16-29)24-35(49)33(21-28-13-7-5-8-14-28)44-39(52)34(22-36(42)50)45-38(51)32-20-19-30-17-11-12-18-31(30)43-32/h5-20,26-27,33-35,37,49H,21-25H2,1-4H3,(H2,42,50)(H,44,52)(H,45,51)(H,46,54)(H,47,53)/t33-,34-,35-,37-/m0/s1
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n/an/a 37n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
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))
BDBM4851
PNG
((4-chlorophenyl)-[4-(4-pyridylmethyl)phthalazin-1-...)
Show SMILES Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
Show InChI InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
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n/an/a 37n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM4871
PNG
(1-(3-Methylanilino)-4-(4-pyridylmethyl)phthalazine...)
Show SMILES Cc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
Show InChI InChI=1S/C21H18N4/c1-15-5-4-6-17(13-15)23-21-19-8-3-2-7-18(19)20(24-25-21)14-16-9-11-22-12-10-16/h2-13H,14H2,1H3,(H,23,25)
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n/an/a 40n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
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))
BDBM4878
PNG
(1-(3,5-Dimethylanilino)-4-(4-pyridylmethyl)phthala...)
Show SMILES Cc1cc(C)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
Show InChI InChI=1S/C22H20N4/c1-15-11-16(2)13-18(12-15)24-22-20-6-4-3-5-19(20)21(25-26-22)14-17-7-9-23-10-8-17/h3-13H,14H2,1-2H3,(H,24,26)
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n/an/a 40n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066477
PNG
(((S)-1-{N'-(4-Diethylamino-benzyl)-N'-[(2S,3S)-2-h...)
Show SMILES CCN(CC)c1ccc(CN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc1
Show InChI InChI=1S/C37H58N6O7/c1-11-42(12-2)27-20-18-26(19-21-27)23-43(41-33(46)31(37(6,7)8)40-35(48)50-10)24-29(44)28(22-25-16-14-13-15-17-25)38-32(45)30(36(3,4)5)39-34(47)49-9/h13-21,28-31,44H,11-12,22-24H2,1-10H3,(H,38,45)(H,39,47)(H,40,48)(H,41,46)/t28-,29-,30+,31+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066464
PNG
(CHEMBL116165 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1cncs1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C36H50N6O7S/c1-35(2,3)29(39-33(46)48-7)31(44)38-26(18-23-12-10-9-11-13-23)27(43)21-42(41-32(45)30(36(4,5)6)40-34(47)49-8)20-24-14-16-25(17-15-24)28-19-37-22-50-28/h9-17,19,22,26-27,29-30,43H,18,20-21H2,1-8H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t26-,27-,29+,30+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM215
PNG
(1-Cyclohexyl-2-[[N-(benzyloxycarbonyl)-L-valinyl]a...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)CC1CCCCC1 |r|
Show InChI InChI=1S/C44H55N7O7/c1-29(2)40(49-44(57)58-28-32-18-10-5-11-19-32)43(56)50-51(26-31-16-8-4-9-17-31)27-38(52)36(24-30-14-6-3-7-15-30)47-42(55)37(25-39(45)53)48-41(54)35-23-22-33-20-12-13-21-34(33)46-35/h3,5-7,10-15,18-23,29,31,36-38,40,52H,4,8-9,16-17,24-28H2,1-2H3,(H2,45,53)(H,47,55)(H,48,54)(H,49,57)(H,50,56)/t36-,37-,38-,40-/m0/s1
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n/an/a 41n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM217
PNG
(1-(4-Methoxyphenyl)-2-[[N-(benzyloxycarbonyl)-L-va...)
Show SMILES COc1ccc(CN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1 |r|
Show InChI InChI=1S/C45H51N7O8/c1-29(2)41(50-45(58)60-28-32-14-8-5-9-15-32)44(57)51-52(26-31-18-21-34(59-3)22-19-31)27-39(53)37(24-30-12-6-4-7-13-30)48-43(56)38(25-40(46)54)49-42(55)36-23-20-33-16-10-11-17-35(33)47-36/h4-23,29,37-39,41,53H,24-28H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t37-,38-,39-,41-/m0/s1
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n/an/a 49n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066460
PNG
(((S)-1-{N'-Biphenyl-4-ylmethyl-N'-[(2S,3S)-2-hydro...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
Show InChI InChI=1S/C38H51N5O7/c1-25(2)32(40-36(47)49-6)34(45)39-30(22-26-14-10-8-11-15-26)31(44)24-43(42-35(46)33(38(3,4)5)41-37(48)50-7)23-27-18-20-29(21-19-27)28-16-12-9-13-17-28/h8-21,25,30-33,44H,22-24H2,1-7H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t30-,31-,32-,33+/m0/s1
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n/an/a 51n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM207
PNG
(1-Cyclohexyl-2-[[N-(ethoxycarbonyl)-L-valinyl]amin...)
Show SMILES CCOC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)CC1CCCCC1 |r|
Show InChI InChI=1S/C32H53N5O7/c1-7-44-32(42)35-28(22(4)5)30(40)36-37(19-24-16-12-9-13-17-24)20-26(38)25(18-23-14-10-8-11-15-23)33-29(39)27(21(2)3)34-31(41)43-6/h8,10-11,14-15,21-22,24-28,38H,7,9,12-13,16-20H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t25-,26-,27-,28-/m0/s1
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n/an/a 56n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066466
PNG
(((S)-1-{N'-Biphenyl-4-ylmethyl-N'-[(2S,3S)-2-hydro...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C39H53N5O7/c1-38(2,3)32(41-36(48)50-7)34(46)40-30(23-26-15-11-9-12-16-26)31(45)25-44(43-35(47)33(39(4,5)6)42-37(49)51-8)24-27-19-21-29(22-20-27)28-17-13-10-14-18-28/h9-22,30-33,45H,23-25H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t30-,31-,32+,33+/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM4870
PNG
(1-Anilino-4-(4-pyridylmethyl)phthalazine Dihydroch...)
Show SMILES C(c1ccncc1)c1nnc(Nc2ccccc2)c2ccccc12
Show InChI InChI=1S/C20H16N4/c1-2-6-16(7-3-1)22-20-18-9-5-4-8-17(18)19(23-24-20)14-15-10-12-21-13-11-15/h1-13H,14H2,(H,22,24)
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n/an/a 60n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM4853
PNG
(1-(4-Chlorophenoxy)-4-(4-pyridylmethyl)phthalazine...)
Show SMILES Clc1ccc(Oc2nnc(Cc3ccncc3)c3ccccc23)cc1
Show InChI InChI=1S/C20H14ClN3O/c21-15-5-7-16(8-6-15)25-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-22-12-10-14/h1-12H,13H2
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n/an/a 60n/an/an/an/a7.522



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM211
PNG
(2-methoxyethyl N-[(1S)-1-{[(2S,3S)-4-[(2S)-N'-(cyc...)
Show SMILES COCCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C33H55N5O8/c1-22(2)28(36-33(43)46-18-17-44-5)30(40)34-26(19-24-13-9-7-10-14-24)27(39)21-38(20-25-15-11-8-12-16-25)37-31(41)29(23(3)4)35-32(42)45-6/h7,9-10,13-14,22-23,25-29,39H,8,11-12,15-21H2,1-6H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t26-,27-,28-,29-/m0/s1
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n/an/a 62n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM208
PNG
(CGP 53820 analog | methyl N-[(1S)-1-{[(2S,3S)-4-[(...)
Show SMILES COCCOC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)CC1CCCCC1 |r|
Show InChI InChI=1S/C33H55N5O8/c1-22(2)28(35-32(42)45-6)30(40)34-26(19-24-13-9-7-10-14-24)27(39)21-38(20-25-15-11-8-12-16-25)37-31(41)29(23(3)4)36-33(43)46-18-17-44-5/h7,9-10,13-14,22-23,25-29,39H,8,11-12,15-21H2,1-6H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t26-,27-,28-,29-/m0/s1
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n/an/a 67n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM205
PNG
(2-(2-methoxyethoxy)ethyl N-[(1S)-1-{[(2S,3S)-4-[(2...)
Show SMILES COCCOCCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCCOCCOC)C(C)C |r|
Show InChI InChI=1S/C39H67N5O11/c1-28(2)34(41-38(48)54-23-21-52-19-17-50-5)36(46)40-32(25-30-13-9-7-10-14-30)33(45)27-44(26-31-15-11-8-12-16-31)43-37(47)35(29(3)4)42-39(49)55-24-22-53-20-18-51-6/h7,9-10,13-14,28-29,31-35,45H,8,11-12,15-27H2,1-6H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t32-,33-,34-,35-/m0/s1
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n/an/a 67n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM4876
PNG
(1-(3,4-Dichloroanilino)-4-(4-pyridylmethyl)phthala...)
Show SMILES Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C20H14Cl2N4/c21-17-6-5-14(12-18(17)22)24-20-16-4-2-1-3-15(16)19(25-26-20)11-13-7-9-23-10-8-13/h1-10,12H,11H2,(H,24,26)
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n/an/a 70n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM4854
PNG
(1-(4-Chlorophenylsulfanyl)-4-(4-pyridylmethyl)phth...)
Show SMILES Clc1ccc(Sc2nnc(Cc3ccncc3)c3ccccc23)cc1
Show InChI InChI=1S/C20H14ClN3S/c21-15-5-7-16(8-6-15)25-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-22-12-10-14/h1-12H,13H2
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n/an/a 70n/an/an/an/a7.522



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066470
PNG
(((S)-1-{N'-[4-(2-tert-Butyl-2H-tetrazol-5-yl)-benz...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1nnn(n1)C(C)(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C38H57N9O7/c1-36(2,3)29(40-34(51)53-10)32(49)39-27(21-24-15-13-12-14-16-24)28(48)23-46(44-33(50)30(37(4,5)6)41-35(52)54-11)22-25-17-19-26(20-18-25)31-42-45-47(43-31)38(7,8)9/h12-20,27-30,48H,21-23H2,1-11H3,(H,39,49)(H,40,51)(H,41,52)(H,44,50)/t27-,28-,29+,30+/m0/s1
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n/an/a 72n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM209
PNG
(CGP 53820 analog | ethyl N-[(1S)-1-{[(2S,3S)-4-[(2...)
Show SMILES CCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C32H53N5O7/c1-7-44-32(42)35-27(21(2)3)29(39)33-25(18-23-14-10-8-11-15-23)26(38)20-37(19-24-16-12-9-13-17-24)36-30(40)28(22(4)5)34-31(41)43-6/h8,10-11,14-15,21-22,24-28,38H,7,9,12-13,16-20H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t25-,26-,27-,28-/m0/s1
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n/an/a 76n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM4851
PNG
((4-chlorophenyl)-[4-(4-pyridylmethyl)phthalazin-1-...)
Show SMILES Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
Show InChI InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
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n/an/a 77n/an/an/an/a7.522



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM4875
PNG
(1-(3-Hydroxyanilino)-4-(4-pyridylmethyl)phthalazin...)
Show SMILES Oc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
Show InChI InChI=1S/C20H16N4O/c25-16-5-3-4-15(13-16)22-20-18-7-2-1-6-17(18)19(23-24-20)12-14-8-10-21-11-9-14/h1-11,13,25H,12H2,(H,22,24)
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n/an/a 80n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
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))
BDBM4871
PNG
(1-(3-Methylanilino)-4-(4-pyridylmethyl)phthalazine...)
Show SMILES Cc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
Show InChI InChI=1S/C21H18N4/c1-15-5-4-6-17(13-15)23-21-19-8-3-2-7-18(19)20(24-25-21)14-16-9-11-22-12-10-16/h2-13H,14H2,1H3,(H,23,25)
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n/an/a 80n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066458
PNG
(((S)-1-{(1S,2S)-1-Benzyl-3-[N-biphenyl-4-ylmethyl-...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C38H51N5O7/c1-25(2)32(40-36(47)49-6)34(45)42-43(23-27-18-20-29(21-19-27)28-16-12-9-13-17-28)24-31(44)30(22-26-14-10-8-11-15-26)39-35(46)33(38(3,4)5)41-37(48)50-7/h8-21,25,30-33,44H,22-24H2,1-7H3,(H,39,46)(H,40,47)(H,41,48)(H,42,45)/t30-,31-,32-,33+/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM218
PNG
(1-Cyclohexyl-2-[[N-(ethoxycarbonyl)-L-valinyl]amin...)
Show SMILES CCOC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)CC1CCCCC1 |r|
Show InChI InChI=1S/C39H53N7O7/c1-4-53-39(52)44-35(25(2)3)38(51)45-46(23-27-15-9-6-10-16-27)24-33(47)31(21-26-13-7-5-8-14-26)42-37(50)32(22-34(40)48)43-36(49)30-20-19-28-17-11-12-18-29(28)41-30/h5,7-8,11-14,17-20,25,27,31-33,35,47H,4,6,9-10,15-16,21-24H2,1-3H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t31-,32-,33-,35-/m0/s1
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n/an/a 126n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
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))
BDBM4867
PNG
(CGP79787 Analog 50 | CHEMBL75077 | N-(4-chlorophen...)
Show SMILES Clc1ccc(Nc2nnc(Cc3ccncc3)c3ncccc23)cc1
Show InChI InChI=1S/C19H14ClN5/c20-14-3-5-15(6-4-14)23-19-16-2-1-9-22-18(16)17(24-25-19)12-13-7-10-21-11-8-13/h1-11H,12H2,(H,23,25)
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n/an/a 130n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM212
PNG
(2-methoxyethyl N-[(1S)-1-{[(2S,3S)-4-[(2S)-N'-(cyc...)
Show SMILES CCOC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCCOC)C(C)C)CC1CCCCC1 |r|
Show InChI InChI=1S/C34H57N5O8/c1-7-46-33(43)37-30(24(4)5)32(42)38-39(21-26-16-12-9-13-17-26)22-28(40)27(20-25-14-10-8-11-15-25)35-31(41)29(23(2)3)36-34(44)47-19-18-45-6/h8,10-11,14-15,23-24,26-30,40H,7,9,12-13,16-22H2,1-6H3,(H,35,41)(H,36,44)(H,37,43)(H,38,42)/t27-,28-,29-,30-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 134n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
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))
BDBM4877
PNG
(1-(3-Methoxy-4-chloroanilino)-4-(4-pyridylmethyl)-...)
Show SMILES COc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
Show InChI InChI=1S/C21H17ClN4O/c1-27-20-13-15(6-7-18(20)22)24-21-17-5-3-2-4-16(17)19(25-26-21)12-14-8-10-23-11-9-14/h2-11,13H,12H2,1H3,(H,24,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The in vitro kinase assays were performed in 96-well plates using the recombinant GST-fused kinase domains expressed in baculovirus and purified over...


J Med Chem 43: 2310-23 (2000)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q24M92R5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM210
PNG
(CGP 53820 analog | ethyl N-[(1S)-1-{[(2S,3S)-4-[(2...)
Show SMILES CCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCCOC)C(C)C |r|
Show InChI InChI=1S/C34H57N5O8/c1-7-46-33(43)36-29(23(2)3)31(41)35-27(20-25-14-10-8-11-15-25)28(40)22-39(21-26-16-12-9-13-17-26)38-32(42)30(24(4)5)37-34(44)47-19-18-45-6/h8,10-11,14-15,23-24,26-30,40H,7,9,12-13,16-22H2,1-6H3,(H,35,41)(H,36,43)(H,37,44)(H,38,42)/t27-,28-,29-,30-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/an/an/an/a6.037



Ciba-Geigy Ltd.



Assay Description
A peptide cleavage assay was performed using the icosapeptide H-Arg-Arg-Ser-Asn-Gln-Val-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Asn-Ile-Gln-Gly-Arg-Arg-OH, a...


J Med Chem 39: 3203-16 (1996)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2FT8J7Q
More data for this
Ligand-Target Pair
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