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Compile Data Set for Download or QSAR

Found 58 hits with Last Name = 'handa' and Initial = 'h'   
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)
BDBM4227
PNG
(AHPBA 35a | Z-Asn.(2S,3S)-AHPBA-[3(R)-hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C(O)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)25-23(37)14-15-36(25)29(42)26(39)21(16-19-10-6-4-7-11-19)33-27(40)22(17-24(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22-,23?,25-,26-/m0/s1
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0.100 -59.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4216
PNG
(AHPBA 24a | Z.Asn-(2S,3S)-AHPBA-[4(S)-hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21?,22-,23-,24-,26-/m0/s1
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1 -53.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4224
PNG
(AHPBA 32a | Z.Asn.( 2S,3S).AHPBA. [ 4( S)-morpholi...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C35H48N6O8/c1-35(2,3)39-32(45)28-19-25(40-14-16-48-17-15-40)21-41(28)33(46)30(43)26(18-23-10-6-4-7-11-23)37-31(44)27(20-29(36)42)38-34(47)49-22-24-12-8-5-9-13-24/h4-13,25-28,30,43H,14-22H2,1-3H3,(H2,36,42)(H,37,44)(H,38,47)(H,39,45)/t25?,26-,27-,28-,30-/m0/s1
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1 -53.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4236
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES COc1cccc2cc(oc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H40ClN5O8/c1-33(2,3)38-30(43)23-15-20(34)17-39(23)32(45)27(41)21(13-18-9-6-5-7-10-18)36-29(42)22(16-26(35)40)37-31(44)25-14-19-11-8-12-24(46-4)28(19)47-25/h5-12,14,20-23,27,41H,13,15-17H2,1-4H3,(H2,35,40)(H,36,42)(H,37,44)(H,38,43)/t20-,21-,22-,23-,27-/m0/s1
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4.5 -49.6n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4230
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1
Show InChI InChI=1S/C32H38ClN7O6/c1-32(2,3)39-30(45)25-14-19(33)17-40(25)31(46)27(42)22(13-18-9-5-4-6-10-18)37-28(43)23(15-26(34)41)38-29(44)24-16-35-20-11-7-8-12-21(20)36-24/h4-12,16,19,22-23,25,27,42H,13-15,17H2,1-3H3,(H2,34,41)(H,37,43)(H,38,44)(H,39,45)/t19-,22-,23-,25-,27-/m0/s1
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4.70 -49.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4218
PNG
(AHPBA 26a | Z.Asn-(2S,3S).AHPBA.[4(S).chloro]Pro t...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40ClN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21?,22-,23-,24-,26-/m0/s1
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8 -48.1n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4225
PNG
(AHPBA 33a | Z-Asn.(2S,3S)-AHPBA.(4.oxo)Pro tert-bu...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(=O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H39N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,22-24,26,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t22-,23-,24-,26-/m0/s1
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12.5 -46.9n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4231
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C32H38ClFN6O6/c1-32(2,3)39-30(45)25-14-19(33)16-40(25)31(46)27(42)22(11-17-7-5-4-6-8-17)37-29(44)24(15-26(35)41)38-28(43)23-13-18-12-20(34)9-10-21(18)36-23/h4-10,12-13,19,22,24-25,27,36,42H,11,14-16H2,1-3H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,45)/t19-,22-,24-,25-,27-/m0/s1
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12.5 -46.9n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4229
PNG
(AHPBA 37a | Z-Asn.(2S,3S)-AHPBA.[3(S)-chloro]Pro t...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1[C@@H](Cl)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40ClN5O7/c1-31(2,3)36-28(41)25-21(32)14-15-37(25)29(42)26(39)22(16-19-10-6-4-7-11-19)34-27(40)23(17-24(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21-,22-,23-,25-,26-/m0/s1
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14.5 -46.5n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4234
PNG
((1-Methylindazole-3-carbonyl)-Asn-(2S,3S)-AHPBA-[4...)
Show SMILES Cn1nc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c2ccccc12
Show InChI InChI=1S/C32H40ClN7O6/c1-32(2,3)37-29(44)24-15-19(33)17-40(24)31(46)27(42)21(14-18-10-6-5-7-11-18)35-28(43)22(16-25(34)41)36-30(45)26-20-12-8-9-13-23(20)39(4)38-26/h5-13,19,21-22,24,27,42H,14-17H2,1-4H3,(H2,34,41)(H,35,43)(H,36,45)(H,37,44)/t19-,21-,22-,24-,27-/m0/s1
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16 -46.3n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4221
PNG
(AHPBA 29a | Z-Asn-(2S,3S)-AHPBA- [4(S)-fluoro] Pro...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40FN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21?,22-,23-,24-,26-/m0/s1
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18 -46.0n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4233
PNG
((1-Methylindole- 3 -carbonyl)- Asn - (2S,3S)-AHPBA...)
Show SMILES Cn1cc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c2ccccc12
Show InChI InChI=1S/C33H41ClN6O6/c1-33(2,3)38-31(45)26-15-20(34)17-40(26)32(46)28(42)23(14-19-10-6-5-7-11-19)36-30(44)24(16-27(35)41)37-29(43)22-18-39(4)25-13-9-8-12-21(22)25/h5-13,18,20,23-24,26,28,42H,14-17H2,1-4H3,(H2,35,41)(H,36,44)(H,37,43)(H,38,45)/t20-,23-,24-,26-,28-/m0/s1
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20 -45.7n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4232
PNG
((2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)...)
Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H41ClN6O7/c1-33(2,3)39-31(45)26-15-20(34)17-40(26)32(46)28(42)23(12-18-8-6-5-7-9-18)37-30(44)25(16-27(35)41)38-29(43)24-14-19-13-21(47-4)10-11-22(19)36-24/h5-11,13-14,20,23,25-26,28,36,42H,12,15-17H2,1-4H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,45)/t20-,23-,25-,26-,28-/m0/s1
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21.5 -45.5n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4220
PNG
(AHPBA 28a | Z-Asn-(2S,3S)-AHPBA.[4(S)-bromo]Pro te...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(Br)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40BrN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21?,22-,23-,24-,26-/m0/s1
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22.5 -45.4n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4235
PNG
((2S)-2-(1,2-benzoxazol-3-ylformamido)-N-[(2S,3S)-4...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1noc2ccccc12
Show InChI InChI=1S/C31H37ClN6O7/c1-31(2,3)36-28(42)22-14-18(32)16-38(22)30(44)26(40)20(13-17-9-5-4-6-10-17)34-27(41)21(15-24(33)39)35-29(43)25-19-11-7-8-12-23(19)45-37-25/h4-12,18,20-22,26,40H,13-16H2,1-3H3,(H2,33,39)(H,34,41)(H,35,43)(H,36,42)/t18-,20-,21-,22-,26-/m0/s1
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28 -44.8n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4228
PNG
(AHPBA 36a | Z.Asn-(2S,3S).AHPBA.[3(S)-hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1[C@@H](O)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)25-23(37)14-15-36(25)29(42)26(39)21(16-19-10-6-4-7-11-19)33-27(40)22(17-24(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22-,23-,25-,26-/m0/s1
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32 -44.5n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4222
PNG
(AHPBA 30a | Z.Asn-(2S,3S)-AHPBA.(4,4-difluoro)Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H39F2N5O7/c1-30(2,3)37-27(42)23-16-31(32,33)18-38(23)28(43)25(40)21(14-19-10-6-4-7-11-19)35-26(41)22(15-24(34)39)36-29(44)45-17-20-12-8-5-9-13-20/h4-13,21-23,25,40H,14-18H2,1-3H3,(H2,34,39)(H,35,41)(H,36,44)(H,37,42)/t21-,22-,23-,25-/m0/s1
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35 -44.3n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4217
PNG
(AHPBA 25a | Z.Asn.(2S,3S).AHPBA-[4(R).hydroxy]Pro ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22+,23+,24+,26+/m1/s1
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56 -43.1n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4215
PNG
(AHPBA 1a | benzyl N-[(1S)-1-{[(2S,3S)-4-[(2S)-2-(t...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H41N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,26,38H,10,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)/t22-,23-,24-,26-/m0/s1
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57.5 -43.0n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4219
PNG
(AHPBA 27a | Z-Asn-( 2S,3S).AHPBA. [ 4(R ).chloro ]...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40ClN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21-,22+,23+,24+,26+/m1/s1
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90 -41.8n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4226
PNG
(AHPBA 34a | Z-Asn-(2S,3S)-AHPBA.(4,4-dimethoxy)Pro...)
Show SMILES COC1(C[C@H](N(C1)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C)OC
Show InChI InChI=1S/C33H45N5O9/c1-32(2,3)37-29(42)25-18-33(45-4,46-5)20-38(25)30(43)27(40)23(16-21-12-8-6-9-13-21)35-28(41)24(17-26(34)39)36-31(44)47-19-22-14-10-7-11-15-22/h6-15,23-25,27,40H,16-20H2,1-5H3,(H2,34,39)(H,35,41)(H,36,44)(H,37,42)/t23-,24-,25-,27-/m0/s1
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92 -41.8n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4223
PNG
(AHPBA 31a | Z.Asn-(2S,3S)-AHPBA-[ 4(S)-phenylthio]...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)Sc1ccccc1
Show InChI InChI=1S/C37H45N5O7S/c1-37(2,3)41-34(46)30-20-27(50-26-17-11-6-12-18-26)22-42(30)35(47)32(44)28(19-24-13-7-4-8-14-24)39-33(45)29(21-31(38)43)40-36(48)49-23-25-15-9-5-10-16-25/h4-18,27-30,32,44H,19-23H2,1-3H3,(H2,38,43)(H,39,45)(H,40,48)(H,41,46)/t27?,28-,29-,30-,32-/m0/s1
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125 -41.0n/an/an/an/an/a4.737



Sankyo Co. Ltd.



Assay Description
The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...


Bioorg Med Chem 4: 1365-77 (1996)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2V9868K
More data for this
Ligand-Target Pair
Protein cereblon


(Homo sapiens (Human))
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Celgene



Assay Description
To measure compound binding to endogenous CRBN.


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein cereblon


(Homo sapiens (Human))
BDBM65454
PNG
(191732-72-6 | CC-5013 | Lenalidomide | Revimid | R...)
Show SMILES Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O
Show InChI InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Celgene



Assay Description
To measure compound binding to endogenous CRBN.


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CRBN-DDB1


(Homo sapiens (Human))
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 3.00E+3n/an/an/an/a8.070



Celgene



Assay Description
Thermal stabilities of CRBN-DDB1 in the presence or absence of phthalimide, thalidomide, lenalidomide and pomalidomide were done in the presence of S...


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CRBN-DDB1


(Homo sapiens (Human))
BDBM65454
PNG
(191732-72-6 | CC-5013 | Lenalidomide | Revimid | R...)
Show SMILES Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O
Show InChI InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
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n/an/a 3.00E+3n/an/an/an/a8.070



Celgene



Assay Description
Thermal stabilities of CRBN-DDB1 in the presence or absence of phthalimide, thalidomide, lenalidomide and pomalidomide were done in the presence of S...


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein cereblon


(Homo sapiens (Human))
BDBM65457
PNG
((-)-Thalidomide | (S)-Thalidomide)
Show SMILES O=C1N([C@H]2CCC(=O)NC2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Celgene



Assay Description
To measure compound binding to endogenous CRBN.


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
DNA damage-binding protein 1


(Homo sapiens (Human))
BDBM50070114
PNG
((+/-)-thalidomide | 2-(2,6-Dioxo-piperidin-3-yl)-i...)
Show SMILES O=C1N(C2CCC(=O)NC2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
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n/an/a 3.00E+4n/an/an/an/a8.070



Celgene



Assay Description
Thermal stabilities of CRBN-DDB1 in the presence or absence of phthalimide, thalidomide, lenalidomide and pomalidomide were done in the presence of S...


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein cereblon


(Homo sapiens (Human))
BDBM65362
PNG
((+)-Thalidomide | (R)-(+)-thalidomide | (R)-Thalid...)
Show SMILES O=C1N([C@@H]2CCC(=O)NC2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Celgene



Assay Description
To measure compound binding to endogenous CRBN.


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM185148
PNG
((3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,...)
Show SMILES COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1
Show InChI InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50021574
PNG
(BMS-907351 | CABOZANTINIB | CHEBI:72317 | Cabomety...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
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n/an/an/a 2.80E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM31340
PNG
(2-methoxy-N-[(E)-3-[4-[3-methyl-4-(6-methylpyridin...)
Show SMILES COCC(=O)NC\C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
Show InChI InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+
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n/an/an/a 2.30E+4n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM185149
PNG
(1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol...)
Show SMILES CC1(COc2ccc3n(cnc3c2)-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
Show InChI InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
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n/an/an/a 3.80E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50307768
PNG
(7-(4-(3-Ethynylphenylamino)-7-methoxyquinazolin-6-...)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)
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n/an/an/a 3.50E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50277583
PNG
(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
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n/an/an/a 700n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50331094
PNG
(4-(3-chloro-4-(3-cyclopropylureido)phenoxy)-7-meth...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
Show InChI InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)
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n/an/an/a 3.10E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/an/a 9.30E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/an/a 1.00E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM25013
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S...)
Show SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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n/an/an/a 2.70E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM185150
PNG
(3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]...)
Show SMILES CC1(O)CC(C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12
Show InChI InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)
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n/an/an/a 2.20E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50347659
PNG
(CHEMBL1802916 | MK-2461)
Show SMILES CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(cc3c(=O)c2c1)-c1cnn(C)c1
Show InChI InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1
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n/an/an/a 2.10E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50427138
PNG
(CHEMBL2323775 | MK-8033)
Show SMILES Cn1cc(cn1)-c1cnc2ccc3ccc(CS(=O)(=O)NCc4ccccn4)cc3c(=O)c2c1
Show InChI InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3
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n/an/an/a 2.80E+4n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50311017
PNG
(CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...)
Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
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n/an/an/a 3.40E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50161957
PNG
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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n/an/an/a 5.10E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM185151
PNG
(4-[(5Z)-4-amino-5-(7-methoxyindol-2-ylidene)-1H-im...)
Show SMILES COc1cccc2=C\C(N=c12)=c1\nc(C2CCC(CC2)C(O)=O)n2NC=NC(N)=c12
Show InChI InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12H,5-8,22H2,1H3,(H,23,24)(H,28,29)/b17-14-
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n/an/an/a 4.50E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/an/a 1.00E+4n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM60665
PNG
(BDBM50249542 | US9145414, R406 | US9212178, R406)
Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
Show InChI InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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n/an/an/a 3.60E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
Ferrochelatase R115L (FECH)


(Homo sapiens (Human))
BDBM50026612
PNG
(BIBF-1120 | NINTEDANIB | Nintedanib | Vargatef)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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n/an/an/a 3.20E+3n/an/an/an/an/a



Technical University of Munich



Assay Description
Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...


ACS Chem Biol 11: 1245-54 (2016)


Article DOI: 10.1021/acschembio.5b01063
BindingDB Entry DOI: 10.7270/Q2FB51R8
More data for this
Ligand-Target Pair
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