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Compile Data Set for Download or QSAR

Found 845 hits with Last Name = 'altamura' and Initial = 's'   
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110121
PNG
(3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C45H56F2N6O15/c1-24(54)48-32(23-36(59)60)43(65)49-29(18-20-35(57)58)41(63)53-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)44(66)50-28(17-19-34(55)56)40(62)52-31(21-25-11-5-2-6-12-25)42(64)51-30(22-33(46)47)39(61)45(67)68/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,48,54)(H,49,65)(H,50,66)(H,51,64)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,59,60)(H,67,68)/t28-,29-,30-,31-,32-,38-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110117
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C=O
Show InChI InChI=1S/C44H56F2N6O13/c1-25(54)47-33(23-37(59)60)43(64)49-31(18-20-36(57)58)41(62)52-39(38(27-13-7-3-8-14-27)28-15-9-4-10-16-28)44(65)50-30(17-19-35(55)56)40(61)51-32(21-26-11-5-2-6-12-26)42(63)48-29(24-53)22-34(45)46/h3-4,7-10,13-16,24,26,29-34,38-39H,2,5-6,11-12,17-23H2,1H3,(H,47,54)(H,48,63)(H,49,64)(H,50,65)(H,51,61)(H,52,62)(H,55,56)(H,57,58)(H,59,60)/t29-,30-,31-,32-,33-,39-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110122
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C52H63F2N7O14/c1-30(62)56-39(28-43(67)68)50(73)57-36(23-25-42(65)66)48(71)61-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(74)58-35(22-24-41(63)64)47(70)60-38(26-31-14-6-2-7-15-31)49(72)59-37(27-40(53)54)46(69)52(75)55-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,55,75)(H,56,62)(H,57,73)(H,58,74)(H,59,72)(H,60,70)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t35-,36-,37-,38-,39-,45-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110120
PNG
(3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES COC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C46H58F2N6O15/c1-25(55)49-33(24-37(60)61)44(66)50-30(19-21-36(58)59)42(64)54-39(38(27-14-8-4-9-15-27)28-16-10-5-11-17-28)45(67)51-29(18-20-35(56)57)41(63)53-32(22-26-12-6-3-7-13-26)43(65)52-31(23-34(47)48)40(62)46(68)69-2/h4-5,8-11,14-17,26,29-34,38-39H,3,6-7,12-13,18-24H2,1-2H3,(H,49,55)(H,50,66)(H,51,67)(H,52,65)(H,53,63)(H,54,64)(H,56,57)(H,58,59)(H,60,61)/t29-,30-,31-,32-,33-,39-/m0/s1
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2n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110126
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C=O
Show InChI InChI=1S/C45H58N6O13/c1-3-13-31(26-52)47-43(62)34(24-28-14-7-4-8-15-28)50-41(60)32(20-22-36(54)55)49-45(64)40(39(29-16-9-5-10-17-29)30-18-11-6-12-19-30)51-42(61)33(21-23-37(56)57)48-44(63)35(25-38(58)59)46-27(2)53/h3,5-6,9-12,16-19,26,28,31-35,39-40H,1,4,7-8,13-15,20-25H2,2H3,(H,46,53)(H,47,62)(H,48,63)(H,49,64)(H,50,60)(H,51,61)(H,54,55)(H,56,57)(H,58,59)/t31-,32-,33-,34-,35-,40-/m0/s1
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7n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110125
PNG
(2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(O)=O
Show InChI InChI=1S/C44H56F2N6O14/c1-24(53)47-31(23-36(58)59)42(63)48-29(18-20-35(56)57)40(61)52-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)43(64)49-28(17-19-34(54)55)39(60)50-30(21-25-11-5-2-6-12-25)41(62)51-32(44(65)66)22-33(45)46/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,47,53)(H,48,63)(H,49,64)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,56,57)(H,58,59)(H,65,66)/t28-,29-,30-,31-,32-,38-/m0/s1
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30n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50084685
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C43H56N6O14S/c1-24(50)44-31(22-35(55)56)41(60)45-29(18-20-34(53)54)39(58)49-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)42(61)46-28(17-19-33(51)52)38(57)47-30(21-25-11-5-2-6-12-25)40(59)48-32(23-64)43(62)63/h3-4,7-10,13-16,25,28-32,36-37,64H,2,5-6,11-12,17-23H2,1H3,(H,44,50)(H,45,60)(H,46,61)(H,47,57)(H,48,59)(H,49,58)(H,51,52)(H,53,54)(H,55,56)(H,62,63)/t28-,29-,30-,31-,32-,37-/m0/s1
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40n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110123
PNG
(2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C(O)=O
Show InChI InChI=1S/C45H58N6O14/c1-3-13-32(45(64)65)49-42(61)33(24-27-14-7-4-8-15-27)50-40(59)30(20-22-35(53)54)48-44(63)39(38(28-16-9-5-10-17-28)29-18-11-6-12-19-29)51-41(60)31(21-23-36(55)56)47-43(62)34(25-37(57)58)46-26(2)52/h3,5-6,9-12,16-19,27,30-34,38-39H,1,4,7-8,13-15,20-25H2,2H3,(H,46,52)(H,47,62)(H,48,63)(H,49,61)(H,50,59)(H,51,60)(H,53,54)(H,55,56)(H,57,58)(H,64,65)/t30-,31-,32-,33-,34-,39-/m0/s1
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100n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110124
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-(1...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C51H59F2N7O13S/c1-28(61)54-37(27-42(66)67)49(72)55-34(22-24-41(64)65)47(70)60-44(43(30-15-7-3-8-16-30)31-17-9-4-10-18-31)50(73)56-33(21-23-40(62)63)46(69)58-36(25-29-13-5-2-6-14-29)48(71)57-35(26-39(52)53)45(68)51-59-32-19-11-12-20-38(32)74-51/h3-4,7-12,15-20,29,33-37,39,43-44H,2,5-6,13-14,21-27H2,1H3,(H,54,61)(H,55,72)(H,56,73)(H,57,71)(H,58,69)(H,60,70)(H,62,63)(H,64,65)(H,66,67)/t33-,34-,35-,36-,37-,44-/m0/s1
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150n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122891
PNG
(4-(2-{2-[2-(4-Carboxy-2-isobutoxycarbonylamino-but...)
Show SMILES CC(C)COC(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H41ClF2N4O9/c1-15(2)11-21(34-26(40)20(7-8-24(37)38)36-29(44)45-14-16(3)4)27(41)35-22(13-23(31)32)25(39)33-10-9-17-5-6-18(28(42)43)12-19(17)30/h5-6,12,15-16,20-23H,7-11,13-14H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,44)(H,37,38)(H,42,43)/t20?,21-,22?/m0/s1
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600n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for enzyme NS3 protease wild-type


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110128
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-(1...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C51H59F2N7O14/c1-28(61)54-37(27-42(66)67)49(72)55-34(22-24-41(64)65)47(70)60-44(43(30-15-7-3-8-16-30)31-17-9-4-10-18-31)50(73)56-33(21-23-40(62)63)46(69)58-36(25-29-13-5-2-6-14-29)48(71)57-35(26-39(52)53)45(68)51-59-32-19-11-12-20-38(32)74-51/h3-4,7-12,15-20,29,33-37,39,43-44H,2,5-6,13-14,21-27H2,1H3,(H,54,61)(H,55,72)(H,56,73)(H,57,71)(H,58,69)(H,60,70)(H,62,63)(H,64,65)(H,66,67)/t33-,34-,35-,36-,37-,44-/m0/s1
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600n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110127
PNG
(2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CC(F)F)C(O)=O
Show InChI InChI=1S/C44H56F2N6O14/c1-24(53)47-31(23-36(58)59)42(63)48-29(18-20-35(56)57)40(61)52-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)43(64)49-28(17-19-34(54)55)39(60)50-30(21-25-11-5-2-6-12-25)41(62)51-32(44(65)66)22-33(45)46/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,47,53)(H,48,63)(H,49,64)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,56,57)(H,58,59)(H,65,66)/t28-,29-,30-,31-,32+,38-/m0/s1
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640n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110118
PNG
(2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(O)=O
Show InChI InChI=1S/C44H58N6O14/c1-3-29(44(63)64)46-41(60)32(23-26-13-7-4-8-14-26)49-39(58)30(19-21-34(52)53)48-43(62)38(37(27-15-9-5-10-16-27)28-17-11-6-12-18-28)50-40(59)31(20-22-35(54)55)47-42(61)33(24-36(56)57)45-25(2)51/h5-6,9-12,15-18,26,29-33,37-38H,3-4,7-8,13-14,19-24H2,1-2H3,(H,45,51)(H,46,60)(H,47,61)(H,48,62)(H,49,58)(H,50,59)(H,52,53)(H,54,55)(H,56,57)(H,63,64)/t29-,30-,31-,32-,33-,38-/m0/s1
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700n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122891
PNG
(4-(2-{2-[2-(4-Carboxy-2-isobutoxycarbonylamino-but...)
Show SMILES CC(C)COC(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H41ClF2N4O9/c1-15(2)11-21(34-26(40)20(7-8-24(37)38)36-29(44)45-14-16(3)4)27(41)35-22(13-23(31)32)25(39)33-10-9-17-5-6-18(28(42)43)12-19(17)30/h5-6,12,15-16,20-23H,7-11,13-14H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,44)(H,37,38)(H,42,43)/t20?,21-,22?/m0/s1
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900n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Binding affinity for enzyme K136R


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122891
PNG
(4-(2-{2-[2-(4-Carboxy-2-isobutoxycarbonylamino-but...)
Show SMILES CC(C)COC(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H41ClF2N4O9/c1-15(2)11-21(34-26(40)20(7-8-24(37)38)36-29(44)45-14-16(3)4)27(41)35-22(13-23(31)32)25(39)33-10-9-17-5-6-18(28(42)43)12-19(17)30/h5-6,12,15-16,20-23H,7-11,13-14H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,44)(H,37,38)(H,42,43)/t20?,21-,22?/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for enzyme K136M


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110119
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-(3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nccs1
Show InChI InChI=1S/C47H57F2N7O13S/c1-26(57)51-34(25-38(62)63)45(68)52-31(18-20-37(60)61)43(66)56-40(39(28-13-7-3-8-14-28)29-15-9-4-10-16-29)46(69)53-30(17-19-36(58)59)42(65)55-33(23-27-11-5-2-6-12-27)44(67)54-32(24-35(48)49)41(64)47-50-21-22-70-47/h3-4,7-10,13-16,21-22,27,30-35,39-40H,2,5-6,11-12,17-20,23-25H2,1H3,(H,51,57)(H,52,68)(H,53,69)(H,54,67)(H,55,65)(H,56,66)(H,58,59)(H,60,61)(H,62,63)/t30-,31-,32-,33-,34-,40-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122883
PNG
(3-Chloro-4-(2-{4,4-difluoro-2-[2-(2-isobutoxycarbo...)
Show SMILES CC(C)COC(=O)NC(C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H43ClF2N4O7/c1-15(2)11-21(35-27(39)24(17(5)6)36-29(42)43-14-16(3)4)26(38)34-22(13-23(31)32)25(37)33-10-9-18-7-8-19(28(40)41)12-20(18)30/h7-8,12,15-17,21-24H,9-11,13-14H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t21-,22?,24?/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for wild type NS3 protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122883
PNG
(3-Chloro-4-(2-{4,4-difluoro-2-[2-(2-isobutoxycarbo...)
Show SMILES CC(C)COC(=O)NC(C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H43ClF2N4O7/c1-15(2)11-21(35-27(39)24(17(5)6)36-29(42)43-14-16(3)4)26(38)34-22(13-23(31)32)25(37)33-10-9-18-7-8-19(28(40)41)12-20(18)30/h7-8,12,15-17,21-24H,9-11,13-14H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t21-,22?,24?/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for NS3 protease K136R


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122883
PNG
(3-Chloro-4-(2-{4,4-difluoro-2-[2-(2-isobutoxycarbo...)
Show SMILES CC(C)COC(=O)NC(C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H43ClF2N4O7/c1-15(2)11-21(35-27(39)24(17(5)6)36-29(42)43-14-16(3)4)26(38)34-22(13-23(31)32)25(37)33-10-9-18-7-8-19(28(40)41)12-20(18)30/h7-8,12,15-17,21-24H,9-11,13-14H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t21-,22?,24?/m0/s1
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4.00E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound NS3 protease K136M


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122882
PNG
(4-(1-{1-[2-(2-Chloro-phenyl)-ethylcarbamoyl]-2-mer...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C28H41ClF2N4O7/c1-16(2)14-20(33-25(39)19(10-11-23(36)37)35-27(41)42-28(3,4)5)26(40)34-21(15-22(30)31)24(38)32-13-12-17-8-6-7-9-18(17)29/h6-9,16,19-22H,10-15H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t19?,20-,21?/m0/s1
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7.30E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for enzyme NS3 protease wild-type


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122882
PNG
(4-(1-{1-[2-(2-Chloro-phenyl)-ethylcarbamoyl]-2-mer...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C28H41ClF2N4O7/c1-16(2)14-20(33-25(39)19(10-11-23(36)37)35-27(41)42-28(3,4)5)26(40)34-21(15-22(30)31)24(38)32-13-12-17-8-6-7-9-18(17)29/h6-9,16,19-22H,10-15H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t19?,20-,21?/m0/s1
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8.30E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Binding affinity for enzyme K136R


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122882
PNG
(4-(1-{1-[2-(2-Chloro-phenyl)-ethylcarbamoyl]-2-mer...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C28H41ClF2N4O7/c1-16(2)14-20(33-25(39)19(10-11-23(36)37)35-27(41)42-28(3,4)5)26(40)34-21(15-22(30)31)24(38)32-13-12-17-8-6-7-9-18(17)29/h6-9,16,19-22H,10-15H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t19?,20-,21?/m0/s1
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1.35E+4n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for enzyme K136M


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50122891
PNG
(4-(2-{2-[2-(4-Carboxy-2-isobutoxycarbonylamino-but...)
Show SMILES CC(C)COC(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H41ClF2N4O9/c1-15(2)11-21(34-26(40)20(7-8-24(37)38)36-29(44)45-14-16(3)4)27(41)35-22(13-23(31)32)25(39)33-10-9-17-5-6-18(28(42)43)12-19(17)30/h5-6,12,15-16,20-23H,7-11,13-14H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,44)(H,37,38)(H,42,43)/t20?,21-,22?/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Binding affinity for enzyme human leukocyte HLE


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50122882
PNG
(4-(1-{1-[2-(2-Chloro-phenyl)-ethylcarbamoyl]-2-mer...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C28H41ClF2N4O7/c1-16(2)14-20(33-25(39)19(10-11-23(36)37)35-27(41)42-28(3,4)5)26(40)34-21(15-22(30)31)24(38)32-13-12-17-8-6-7-9-18(17)29/h6-9,16,19-22H,10-15H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t19?,20-,21?/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Binding affinity for enzyme human leukocyte HLE


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50195108
PNG
((S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)-c3ccccc3)c2c1
Show InChI InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (mean IC50)


Bioorg Med Chem Lett 16: 5948-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.002
BindingDB Entry DOI: 10.7270/Q2RN38PD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50175036
PNG
(CHEMBL3809599)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc([nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C18H11Cl2F3N2OS/c19-13-2-1-3-14(20)12(13)8-16-24-9-15(27-16)17(26)25-11-6-4-10(5-7-11)18(21,22)23/h1-7,9H,8H2,(H,25,26)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluoresce...


ACS Med Chem Lett 7: 454-9 (2016)


BindingDB Entry DOI: 10.7270/Q2S184FM
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316229
PNG
(2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2H-indazole...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CNCCc2c1
Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-13-10-21(20-16(13)15)14-5-4-12-9-19-7-6-11(12)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50195108
PNG
((S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)-c3ccccc3)c2c1
Show InChI InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (mean IC50)


Bioorg Med Chem Lett 16: 5948-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.002
BindingDB Entry DOI: 10.7270/Q2RN38PD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316242
PNG
(2-(4-(piperidin-1-ylmethyl)phenyl)-2H-indazole-7-c...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C20H22N4O/c21-20(25)18-6-4-5-16-14-24(22-19(16)18)17-9-7-15(8-10-17)13-23-11-2-1-3-12-23/h4-10,14H,1-3,11-13H2,(H2,21,25)
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n/an/a 1.90n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110122
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C52H63F2N7O14/c1-30(62)56-39(28-43(67)68)50(73)57-36(23-25-42(65)66)48(71)61-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(74)58-35(22-24-41(63)64)47(70)60-38(26-31-14-6-2-7-15-31)49(72)59-37(27-40(53)54)46(69)52(75)55-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,55,75)(H,56,62)(H,57,73)(H,58,74)(H,59,72)(H,60,70)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t35-,36-,37-,38-,39-,45-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122900
PNG
((5R,8S,11S,14S,17S,20S)-20-acetamido-14-benzhydryl...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl |r|
Show InChI InChI=1S/C51H64ClN7O13S/c1-30(60)54-39(28-43(65)66)50(71)55-37(22-24-42(63)64)48(69)59-45(44(33-16-7-3-8-17-33)34-18-9-4-10-19-34)51(72)56-36(21-23-41(61)62)47(68)57-38(27-31-13-5-2-6-14-31)49(70)58-40(29-73)46(67)53-26-25-32-15-11-12-20-35(32)52/h3-4,7-12,15-20,31,36-40,44-45,73H,2,5-6,13-14,21-29H2,1H3,(H,53,67)(H,54,60)(H,55,71)(H,56,72)(H,57,68)(H,58,70)(H,59,69)(H,61,62)(H,63,64)(H,65,66)/t36-,37-,38-,39-,40-,45-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP2 by trichloroacetic acid precipitation assay


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316237
PNG
(2-(4-{[(2-Fluoroethyl)amino]methyl}phenyl)-2H-inda...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CNCCF)cc1
Show InChI InChI=1S/C17H17FN4O/c18-8-9-20-10-12-4-6-14(7-5-12)22-11-13-2-1-3-15(17(19)23)16(13)21-22/h1-7,11,20H,8-10H2,(H2,19,23)
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n/an/a 2.10n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316230
PNG
(2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-indazole...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CCNCc2c1
Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-12-10-21(20-16(12)15)14-5-4-11-6-7-19-9-13(11)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316225
PNG
((R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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n/an/a 2.60n/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 1814-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.025
BindingDB Entry DOI: 10.7270/Q2RJ4GSK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316228
PNG
(2-(4-(pyrrolidin-2-yl)phenyl)-2H-indazole-7-carbox...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C1CCCN1
Show InChI InChI=1S/C18H18N4O/c19-18(23)15-4-1-3-13-11-22(21-17(13)15)14-8-6-12(7-9-14)16-5-2-10-20-16/h1,3-4,6-9,11,16,20H,2,5,10H2,(H2,19,23)
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n/an/a 3.10n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316225
PNG
((R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 1814-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.025
BindingDB Entry DOI: 10.7270/Q2RJ4GSK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316244
PNG
(2-(4-((dimethylamino)methyl)phenyl)-2H-indazole-7-...)
Show SMILES CN(C)Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O/c1-20(2)10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)19-21/h3-9,11H,10H2,1-2H3,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316234
PNG
(2-(4-(1-(methylamino)ethyl)phenyl)-2H-indazole-7-c...)
Show SMILES CNC(C)c1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O/c1-11(19-2)12-6-8-14(9-7-12)21-10-13-4-3-5-15(17(18)22)16(13)20-21/h3-11,19H,1-2H3,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306210
PNG
(2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-ca...)
Show SMILES CNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C16H16N4O/c1-18-9-11-5-7-13(8-6-11)20-10-12-3-2-4-14(16(17)21)15(12)19-20/h2-8,10,18H,9H2,1H3,(H2,17,21)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122902
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{1...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C52H65F2N7O13/c1-31(62)56-40(30-44(67)68)51(73)57-37(23-25-43(65)66)49(71)61-46(45(34-18-10-4-11-19-34)35-20-12-5-13-21-35)52(74)58-36(22-24-42(63)64)48(70)59-38(28-33-16-8-3-9-17-33)50(72)60-39(29-41(53)54)47(69)55-27-26-32-14-6-2-7-15-32/h2,4-7,10-15,18-21,33,36-41,45-46H,3,8-9,16-17,22-30H2,1H3,(H,55,69)(H,56,62)(H,57,73)(H,58,74)(H,59,70)(H,60,72)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t36-,37-,38-,39-,40-,46-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349262
PNG
(CHEMBL1807225 | CHEMBL1813106)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50195108
PNG
((S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)-c3ccccc3)c2c1
Show InChI InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (mean IC50)


Bioorg Med Chem Lett 16: 5948-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.002
BindingDB Entry DOI: 10.7270/Q2RN38PD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316238
PNG
(2-{4-[(Ethylamino)methyl]phenyl}-2H-indazole-7-car...)
Show SMILES CCNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O/c1-2-19-10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)20-21/h3-9,11,19H,2,10H2,1H3,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Histone Deacetylase 4 (HDAC4) Mutant (H976Y)


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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n/an/a 4.40n/an/an/an/a7.537



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 1814-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.025
BindingDB Entry DOI: 10.7270/Q2RJ4GSK
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316243
PNG
(2-[4-(Pyrrolidin-1-ylmethyl)phenyl]-2H-indazole-7-...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-3-4-15-13-23(21-18(15)17)16-8-6-14(7-9-16)12-22-10-1-2-11-22/h3-9,13H,1-2,10-12H2,(H2,20,24)
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n/an/a 4.80n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50350335
PNG
(CHEMBL1813107)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(c1)C#N |r|
Show InChI InChI=1S/C28H24N6O3/c29-16-18-6-4-9-20(14-18)25-22(10-5-11-30-25)31-27(36)32-12-13-33-24(17-32)26(35)34(28(33)37)23-15-21(23)19-7-2-1-3-8-19/h1-11,14,21,23,35H,12-13,15,17H2,(H,31,36)/t21-,23+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
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