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Compile Data Set for Download or QSAR

Found 30 hits with Last Name = 'kaufmann' and Initial = 'sh'   
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
Caspase-1


(Homo sapiens (Human))
BDBM50200932
PNG
((3S)-3-[(2S)-6-(6-{5-[(3aS,6aR)-2-oxo-hexahydro-1H...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C49H67N7O14S/c1-30-14-13-15-31(2)43(30)47(66)69-28-37(57)35(26-42(62)63)53-45(64)33(52-46(65)34(22-23-41(60)61)55-49(68)70-27-32-16-5-3-6-17-32)18-10-12-25-51-39(58)20-7-4-11-24-50-40(59)21-9-8-19-38-44-36(29-71-38)54-48(67)56-44/h3,5-6,13-17,33-36,38,44H,4,7-12,18-29H2,1-2H3,(H,50,59)(H,51,58)(H,52,65)(H,53,64)(H,55,68)(H,60,61)(H,62,63)(H2,54,56,67)/t33-,34-,35-,36-,38?,44-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 1


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM50200932
PNG
((3S)-3-[(2S)-6-(6-{5-[(3aS,6aR)-2-oxo-hexahydro-1H...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C49H67N7O14S/c1-30-14-13-15-31(2)43(30)47(66)69-28-37(57)35(26-42(62)63)53-45(64)33(52-46(65)34(22-23-41(60)61)55-49(68)70-27-32-16-5-3-6-17-32)18-10-12-25-51-39(58)20-7-4-11-24-50-40(59)21-9-8-19-38-44-36(29-71-38)54-48(67)56-44/h3,5-6,13-17,33-36,38,44H,4,7-12,18-29H2,1-2H3,(H,50,59)(H,51,58)(H,52,65)(H,53,64)(H,55,68)(H,60,61)(H,62,63)(H2,54,56,67)/t33-,34-,35-,36-,38?,44-/m0/s1
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540n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 8


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200932
PNG
((3S)-3-[(2S)-6-(6-{5-[(3aS,6aR)-2-oxo-hexahydro-1H...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C49H67N7O14S/c1-30-14-13-15-31(2)43(30)47(66)69-28-37(57)35(26-42(62)63)53-45(64)33(52-46(65)34(22-23-41(60)61)55-49(68)70-27-32-16-5-3-6-17-32)18-10-12-25-51-39(58)20-7-4-11-24-50-40(59)21-9-8-19-38-44-36(29-71-38)54-48(67)56-44/h3,5-6,13-17,33-36,38,44H,4,7-12,18-29H2,1-2H3,(H,50,59)(H,51,58)(H,52,65)(H,53,64)(H,55,68)(H,60,61)(H,62,63)(H2,54,56,67)/t33-,34-,35-,36-,38?,44-/m0/s1
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840n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200934
PNG
(2,6-dimethyl-benzoic acid (S)-3-[(S)-2-((S)-2-benz...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C39H44N6O15/c1-23-9-8-10-24(2)35(23)38(53)59-22-32(46)30(20-34(49)50)42-36(51)28(13-6-7-18-40-27-15-14-26(44(55)56)19-31(27)45(57)58)41-37(52)29(16-17-33(47)48)43-39(54)60-21-25-11-4-3-5-12-25/h3-5,8-12,14-15,19,28-30,40H,6-7,13,16-18,20-22H2,1-2H3,(H,41,52)(H,42,51)(H,43,54)(H,47,48)(H,49,50)/t28-,29-,30-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200935
PNG
((3S)-3-[(2S)-6-[6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahy...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C55H78N8O15S/c1-35-17-16-18-36(2)49(35)53(74)77-33-42(64)40(31-48(70)71)60-51(72)38(59-52(73)39(26-27-47(68)69)62-55(76)78-32-37-19-6-3-7-20-37)21-12-15-30-58-45(66)24-9-5-13-28-56-44(65)23-8-4-14-29-57-46(67)25-11-10-22-43-50-41(34-79-43)61-54(75)63-50/h3,6-7,16-20,38-41,43,50H,4-5,8-15,21-34H2,1-2H3,(H,56,65)(H,57,67)(H,58,66)(H,59,73)(H,60,72)(H,62,76)(H,68,69)(H,70,71)(H2,61,63,75)/t38-,39-,40-,41-,43-,50-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50200932
PNG
((3S)-3-[(2S)-6-(6-{5-[(3aS,6aR)-2-oxo-hexahydro-1H...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C49H67N7O14S/c1-30-14-13-15-31(2)43(30)47(66)69-28-37(57)35(26-42(62)63)53-45(64)33(52-46(65)34(22-23-41(60)61)55-49(68)70-27-32-16-5-3-6-17-32)18-10-12-25-51-39(58)20-7-4-11-24-50-40(59)21-9-8-19-38-44-36(29-71-38)54-48(67)56-44/h3,5-6,13-17,33-36,38,44H,4,7-12,18-29H2,1-2H3,(H,50,59)(H,51,58)(H,52,65)(H,53,64)(H,55,68)(H,60,61)(H,62,63)(H2,54,56,67)/t33-,34-,35-,36-,38?,44-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 7


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200933
PNG
(2,6-dimethyl-benzoic acid (S)-3-{(S)-2-((S)-2-benz...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C43H56N6O13S/c1-25-11-10-12-26(2)37(25)41(58)61-23-32(50)30(21-36(54)55)46-39(56)28(45-40(57)29(18-19-35(52)53)48-43(60)62-22-27-13-4-3-5-14-27)15-8-9-20-44-34(51)17-7-6-16-33-38-31(24-63-33)47-42(59)49-38/h3-5,10-14,28-31,33,38H,6-9,15-24H2,1-2H3,(H,44,51)(H,45,57)(H,46,56)(H,48,60)(H,52,53)(H,54,55)(H2,47,49,59)/t28-,29-,30-,31-,33-,38-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200931
PNG
(2,6-dimethyl-benzoic acid (S)-3-{(S)-2-((S)-2-benz...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)C(=N)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C43H55N7O13S/c1-24-10-8-11-25(2)36(24)41(59)62-22-32(51)30(20-35(54)55)47-39(57)28(46-40(58)29(17-18-34(52)53)49-43(61)63-21-26-12-4-3-5-13-26)15-6-7-19-45-38(56)27(44)14-9-16-33-37-31(23-64-33)48-42(60)50-37/h3-5,8,10-13,28-31,33,37,44H,6-7,9,14-23H2,1-2H3,(H,45,56)(H,46,58)(H,47,57)(H,49,61)(H,52,53)(H,54,55)(H2,48,50,60)/t28-,29-,30-,31-,33-,37-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (Human))
BDBM50200932
PNG
((3S)-3-[(2S)-6-(6-{5-[(3aS,6aR)-2-oxo-hexahydro-1H...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C49H67N7O14S/c1-30-14-13-15-31(2)43(30)47(66)69-28-37(57)35(26-42(62)63)53-45(64)33(52-46(65)34(22-23-41(60)61)55-49(68)70-27-32-16-5-3-6-17-32)18-10-12-25-51-39(58)20-7-4-11-24-50-40(59)21-9-8-19-38-44-36(29-71-38)54-48(67)56-44/h3,5-6,13-17,33-36,38,44H,4,7-12,18-29H2,1-2H3,(H,50,59)(H,51,58)(H,52,65)(H,53,64)(H,55,68)(H,60,61)(H,62,63)(H2,54,56,67)/t33-,34-,35-,36-,38?,44-/m0/s1
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2.90E+4n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 2


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50200932
PNG
((3S)-3-[(2S)-6-(6-{5-[(3aS,6aR)-2-oxo-hexahydro-1H...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C49H67N7O14S/c1-30-14-13-15-31(2)43(30)47(66)69-28-37(57)35(26-42(62)63)53-45(64)33(52-46(65)34(22-23-41(60)61)55-49(68)70-27-32-16-5-3-6-17-32)18-10-12-25-51-39(58)20-7-4-11-24-50-40(59)21-9-8-19-38-44-36(29-71-38)54-48(67)56-44/h3,5-6,13-17,33-36,38,44H,4,7-12,18-29H2,1-2H3,(H,50,59)(H,51,58)(H,52,65)(H,53,64)(H,55,68)(H,60,61)(H,62,63)(H2,54,56,67)/t33-,34-,35-,36-,38?,44-/m0/s1
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5.50E+5n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 6


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50369776
PNG
(CHEMBL298301)
Show SMILES [O-][N+](=O)c1ccc(NN2C(=O)C3C(C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)c(c1)[N+]([O-])=O |t:19,TLB:9:11:23:19.17,20:19:23:11.12,THB:13:12:23:19.17,18:17:23:11.12|
Show InChI InChI=1S/C15H6Cl6N4O6/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(26)23(12(8)27)22-5-2-1-4(24(28)29)3-6(5)25(30)31/h1-3,7-8,22H/t7?,8?,13-,14+
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n/an/a 2.50E+4n/an/an/an/an/an/a



Mayo Medical School and Mayo Clinic

Curated by ChEMBL


Assay Description
In vitro inhibition of Farnesyltransferase (FT) by using FT [3H]-SPA kit.


J Med Chem 43: 401-8 (2000)


BindingDB Entry DOI: 10.7270/Q28W3F0K
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50084826
PNG
(2,5,7-Trinitro-9-oxo-9H-fluorene-4-carboxylic acid...)
Show SMILES NC(=O)c1cc(cc2C(=O)c3cc(cc(c3-c12)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C14H6N4O8/c15-14(20)9-3-5(16(21)22)1-7-11(9)12-8(13(7)19)2-6(17(23)24)4-10(12)18(25)26/h1-4H,(H2,15,20)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Mayo Medical School and Mayo Clinic

Curated by ChEMBL


Assay Description
In vitro inhibition of Farnesyltransferase (FT) by using FT [3H]-SPA kit.


J Med Chem 43: 401-8 (2000)


BindingDB Entry DOI: 10.7270/Q28W3F0K
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50084823
PNG
(2,4,7-Trinitro-5-(piperidine-1-carbonyl)-fluoren-9...)
Show SMILES [O-][N+](=O)c1cc2C(=O)c3cc(cc(c3-c2c(c1)C(=O)N1CCCCC1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C19H14N4O8/c24-18-12-6-10(21(26)27)8-14(19(25)20-4-2-1-3-5-20)16(12)17-13(18)7-11(22(28)29)9-15(17)23(30)31/h6-9H,1-5H2
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n/an/a 9.60E+4n/an/an/an/an/an/a



Mayo Medical School and Mayo Clinic

Curated by ChEMBL


Assay Description
In vitro inhibition of Farnesyltransferase (FT) by using FT [3H]-SPA kit.


J Med Chem 43: 401-8 (2000)


BindingDB Entry DOI: 10.7270/Q28W3F0K
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50084824
PNG
(4-Nitro-2-(2,4,5,7-tetranitro-fluoren-9-ylidenemet...)
Show SMILES [#8]-c1ccc(cc1\[#6]=[#6]-1\c2cc(cc(c2-c2c-1cc(cc2-[#7+](-[#8-])=O)-[#7+](-[#8-])=O)-[#7+](-[#8-])=O)-[#7+](-[#8-])=O)-[#7+](-[#8-])=O
Show InChI InChI=1S/C20H9N5O11/c26-18-2-1-10(21(27)28)3-9(18)4-13-14-5-11(22(29)30)7-16(24(33)34)19(14)20-15(13)6-12(23(31)32)8-17(20)25(35)36/h1-8,26H
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n/an/a 1.00E+5n/an/an/an/an/an/a



Mayo Medical School and Mayo Clinic

Curated by ChEMBL


Assay Description
In vitro inhibition of Farnesyltransferase (FT) by using FT [3H]-SPA kit.


J Med Chem 43: 401-8 (2000)


BindingDB Entry DOI: 10.7270/Q28W3F0K
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50084827
PNG
(2,7-Dinitro-9-oxo-9H-fluorene-4-carboxylic acid N'...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)c1cc(cc(C(=O)NNc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)c-21)[N+]([O-])=O
Show InChI InChI=1S/C20H10N6O10/c27-19-13-5-9(23(29)30)1-3-12(13)18-14(19)6-11(25(33)34)7-15(18)20(28)22-21-16-4-2-10(24(31)32)8-17(16)26(35)36/h1-8,21H,(H,22,28)
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n/an/a 1.10E+5n/an/an/an/an/an/a



Mayo Medical School and Mayo Clinic

Curated by ChEMBL


Assay Description
In vitro inhibition of Farnesyltransferase (FT) by using FT [3H]-SPA kit.


J Med Chem 43: 401-8 (2000)


BindingDB Entry DOI: 10.7270/Q28W3F0K
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51) Mutant (F78L)


(Mycobacterium tuberculosis)
BDBM25816
PNG
(2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-...)
Show SMILES O=C(Nc1ccncc1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
Show InChI InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)
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n/an/an/a 2.32E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51) Mutant (F78L)


(Mycobacterium tuberculosis)
BDBM25810
PNG
(2-phenyl-N-(pyridin-4-yl)butanamide | 2-phenyl-N-p...)
Show SMILES CCC(C(=O)Nc1ccncc1)c1ccccc1
Show InChI InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)
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n/an/an/a 1.95E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25817
PNG
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)
Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
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n/an/an/a 3.00E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25816
PNG
(2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-...)
Show SMILES O=C(Nc1ccncc1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
Show InChI InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)
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n/an/an/a 5.00E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25815
PNG
(2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]e...)
Show SMILES CCC1(C)CC(CCN)(CCO1)c1ccc(OC)cc1
Show InChI InChI=1S/C17H27NO2/c1-4-16(2)13-17(9-11-18,10-12-20-16)14-5-7-15(19-3)8-6-14/h5-8H,4,9-13,18H2,1-3H3
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n/an/an/a 7.50E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25814
PNG
(3-(furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine |...)
Show SMILES COc1ccccc1C(CCN)c1ccco1
Show InChI InChI=1S/C14H17NO2/c1-16-13-6-3-2-5-11(13)12(8-9-15)14-7-4-10-17-14/h2-7,10,12H,8-9,15H2,1H3
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n/an/an/a 7.50E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25813
PNG
(1-(10,10a-dihydro-4aH-phenothiazin-10-yl)-2-aminoe...)
Show SMILES NCC(=O)N1C2C=CC=CC2Sc2ccccc12 |c:6,8|
Show InChI InChI=1S/C14H14N2OS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8,10,12H,9,15H2
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n/an/an/a 7.50E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25812
PNG
(Compound 0466-0151 | N-(4-aminophenyl)-4-chloroben...)
Show SMILES Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C12H11ClN2O2S/c13-9-1-7-12(8-2-9)18(16,17)15-11-5-3-10(14)4-6-11/h1-8,15H,14H2
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n/an/an/a 7.50E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25811
PNG
(4-phenyl-N-(pyridin-4-yl)oxane-4-carboxamide | 4-p...)
Show SMILES O=C(Nc1ccncc1)C1(CCOCC1)c1ccccc1
Show InChI InChI=1S/C17H18N2O2/c20-16(19-15-6-10-18-11-7-15)17(8-12-21-13-9-17)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,18,19,20)
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n/an/an/a 7.50E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25810
PNG
(2-phenyl-N-(pyridin-4-yl)butanamide | 2-phenyl-N-p...)
Show SMILES CCC(C(=O)Nc1ccncc1)c1ccccc1
Show InChI InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)
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n/an/an/a 5.00E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25809
PNG
(3-hydroxyestra-1(10),2,4-triene-11,17-dione | 5-hy...)
Show SMILES CC12CC(=O)C3C(CCc4cc(O)ccc34)C1CCC2=O
Show InChI InChI=1S/C18H20O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,17,19H,2,4,6-7,9H2,1H3
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n/an/an/a 3.75E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25808
PNG
(2,7-Dihydroxy-9-fluorenone | 2,7-dihydroxy-9H-fluo...)
Show SMILES Oc1ccc2-c3ccc(O)cc3C(=O)c2c1
Show InChI InChI=1S/C13H8O3/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6,14-15H
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n/an/an/a 3.75E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25807
PNG
(4,4 -Dihydroxybenzophenone | 4-[(4-hydroxyphenyl)c...)
Show SMILES Oc1ccc(cc1)C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H
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n/an/an/a 2.80E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25806
PNG
((13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^...)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1C[C@@H](O)[C@@H]2O |r|
Show InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18+/m1/s1
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n/an/an/a 1.00E+5n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM24656
PNG
(4-PIM | 4-Phenylimidazole | 4-phenyl-1H-imidazole ...)
Show SMILES c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
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n/an/an/a 1.30E+6n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Antimicrob Agents Chemother 51: 3915-23 (2007)


Article DOI: 10.1128/AAC.00311-07
BindingDB Entry DOI: 10.7270/Q20V8B3R
More data for this
Ligand-Target Pair
3D
3D Structure (docked)