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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'jain' and Initial = 'g'   
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
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin) after 1 min in presence of NAD by top count analysis


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) after 1 min in presence of NAD by top count analysis


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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1.40n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length PARP1 after 4 mins by [32P]NAD+ incorporation assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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3.20n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(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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4n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50068774
PNG
(8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE | 8-Hy...)
Show SMILES Cc1nc2c(O)cccc2c(=O)[nH]1
Show InChI InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
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48n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27506
PNG
(3-AB | 3-aminobenzamide | CHEMBL81977)
Show SMILES NC(=O)c1cccc(N)c1
Show InChI InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
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5.00E+3n/an/an/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM206061
PNG
(US9255106, S3)
Show SMILES CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
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n/an/a 0.220n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP2 using histone as substrate after 1 hr in presence of NAD+ by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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n/an/a 0.570n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) after 1 min in presence of NAD by top count analysis


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM50536937
PNG
(CHEMBL4554200)
Show SMILES CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)
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n/an/a 0.700n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant PARP2 by chemiluminescence assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM206061
PNG
(US9255106, S3)
Show SMILES CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
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n/an/a 0.740n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) by NAD+ based assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536939
PNG
(CHEMBL4569417)
Show SMILES CC(C)(C)[Si](C)(C)OCCCN1CCN(CC1=O)C(=O)c1cc(Cn2c3ccccc3c(=O)[nH]c2=O)ccc1F
Show InChI InChI=1S/C29H37FN4O5Si/c1-29(2,3)40(4,5)39-16-8-13-32-14-15-33(19-25(32)35)27(37)22-17-20(11-12-23(22)30)18-34-24-10-7-6-9-21(24)26(36)31-28(34)38/h6-7,9-12,17H,8,13-16,18-19H2,1-5H3,(H,31,36,38)
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n/an/a 1.30n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM206061
PNG
(US9255106, S3)
Show SMILES CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
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n/an/a 1.80n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50536936
PNG
(CHEMBL4584534)
Show SMILES CNCc1ccc(cc1)-c1cc2cc(F)cc(C(N)=O)c2o1
Show InChI InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)
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n/an/a 1.90n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin) by biotinylated NAD+-based luminescence assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(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



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50367254
PNG
(ENALAPRILAT)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536936
PNG
(CHEMBL4584534)
Show SMILES CNCc1ccc(cc1)-c1cc2cc(F)cc(C(N)=O)c2o1
Show InChI InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)
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n/an/a 3.20n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
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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n/an/a 3.80n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 4.70n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length PARP1 after 4 mins by [32P]NAD+ incorporation assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536937
PNG
(CHEMBL4554200)
Show SMILES CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)
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n/an/a 5.40n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by chemiluminescence assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50242264
PNG
(CHEMBL4086264)
Show SMILES CC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C29H35F3N4O6/c1-2-23(35-24(28(39)40)9-8-16-6-4-3-5-7-16)27(38)36-15-19(13-25(36)29(41)42)34-26(37)12-18(33)10-17-11-21(31)22(32)14-20(17)30/h3-7,11,14,18-19,23-25,35H,2,8-10,12-13,15,33H2,1H3,(H,34,37)(H,39,40)(H,41,42)/t18-,19+,23+,24+,25+/m1/s1
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n/an/a 8.60n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma ACE


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50367254
PNG
(ENALAPRILAT)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat plasma ACE


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536942
PNG
(CHEMBL4569989)
Show SMILES NC(=O)c1cccc2[nH]c(CN3CCC(CC3)C(=O)Nc3cc4ccccc4cn3)nc12
Show InChI InChI=1S/C24H24N6O2/c25-23(31)18-6-3-7-19-22(18)28-21(27-19)14-30-10-8-15(9-11-30)24(32)29-20-12-16-4-1-2-5-17(16)13-26-20/h1-7,12-13,15H,8-11,14H2,(H2,25,31)(H,27,28)(H,26,29,32)
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n/an/a 10n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50536939
PNG
(CHEMBL4569417)
Show SMILES CC(C)(C)[Si](C)(C)OCCCN1CCN(CC1=O)C(=O)c1cc(Cn2c3ccccc3c(=O)[nH]c2=O)ccc1F
Show InChI InChI=1S/C29H37FN4O5Si/c1-29(2,3)40(4,5)39-16-8-13-32-14-15-33(19-25(32)35)27(37)22-17-20(11-12-23(22)30)18-34-24-10-7-6-9-21(24)26(36)31-28(34)38/h6-7,9-12,17H,8,13-16,18-19H2,1-5H3,(H,31,36,38)
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n/an/a 11n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin) using histone as substrate after 1 hr by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Mus musculus)
BDBM50367254
PNG
(ENALAPRILAT)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536935
PNG
(CHEMBL4533690)
Show SMILES Fc1ccc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1C(=O)NC1CCN(CC2CC2)C1
Show InChI InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)
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n/an/a 13n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma DPP4


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50242264
PNG
(CHEMBL4086264)
Show SMILES CC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C29H35F3N4O6/c1-2-23(35-24(28(39)40)9-8-16-6-4-3-5-7-16)27(38)36-15-19(13-25(36)29(41)42)34-26(37)12-18(33)10-17-11-21(31)22(32)14-20(17)30/h3-7,11,14,18-19,23-25,35H,2,8-10,12-13,15,33H2,1H3,(H,34,37)(H,39,40)(H,41,42)/t18-,19+,23+,24+,25+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Rattus norvegicus (rat))
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Mus musculus)
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/a 46n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50242265
PNG
(CHEMBL4078112)
Show SMILES CCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C30H37F3N4O6/c1-2-6-24(36-25(29(40)41)10-9-17-7-4-3-5-8-17)28(39)37-16-20(14-26(37)30(42)43)35-27(38)13-19(34)11-18-12-22(32)23(33)15-21(18)31/h3-5,7-8,12,15,19-20,24-26,36H,2,6,9-11,13-14,16,34H2,1H3,(H,35,38)(H,40,41)(H,42,43)/t19-,20+,24+,25+,26+/m1/s1
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n/an/a 51n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50242264
PNG
(CHEMBL4086264)
Show SMILES CC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C29H35F3N4O6/c1-2-23(35-24(28(39)40)9-8-16-6-4-3-5-7-16)27(38)36-15-19(13-25(36)29(41)42)34-26(37)12-18(33)10-17-11-21(31)22(32)14-20(17)30/h3-7,11,14,18-19,23-25,35H,2,8-10,12-13,15,33H2,1H3,(H,34,37)(H,39,40)(H,41,42)/t18-,19+,23+,24+,25+/m1/s1
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n/an/a 57n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Mus musculus)
BDBM50242266
PNG
(CHEMBL4067185)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C28H33F3N4O6/c1-15(33-23(27(38)39)8-7-16-5-3-2-4-6-16)26(37)35-14-19(12-24(35)28(40)41)34-25(36)11-18(32)9-17-10-21(30)22(31)13-20(17)29/h2-6,10,13,15,18-19,23-24,33H,7-9,11-12,14,32H2,1H3,(H,34,36)(H,38,39)(H,40,41)/t15-,18+,19-,23-,24-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of ob/ob mouse plasma ACE


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50242265
PNG
(CHEMBL4078112)
Show SMILES CCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C30H37F3N4O6/c1-2-6-24(36-25(29(40)41)10-9-17-7-4-3-5-8-17)28(39)37-16-20(14-26(37)30(42)43)35-27(38)13-19(34)11-18-12-22(32)23(33)15-21(18)31/h3-5,7-8,12,15,19-20,24-26,36H,2,6,9-11,13-14,16,34H2,1H3,(H,35,38)(H,40,41)(H,42,43)/t19-,20+,24+,25+,26+/m1/s1
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n/an/a 67n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma DPP4


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50536935
PNG
(CHEMBL4533690)
Show SMILES Fc1ccc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1C(=O)NC1CCN(CC2CC2)C1
Show InChI InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)
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n/an/a 68n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP2 by ELISA


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536941
PNG
(CHEMBL4521985)
Show SMILES CN(C)CC\C=C1/c2ccccc2COc2ccc(CC(=O)NN)cc12
Show InChI InChI=1S/C21H25N3O2/c1-24(2)11-5-8-18-17-7-4-3-6-16(17)14-26-20-10-9-15(12-19(18)20)13-21(25)23-22/h3-4,6-10,12H,5,11,13-14,22H2,1-2H3,(H,23,25)/b18-8+
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Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50536938
PNG
(CHEMBL4521684)
Show SMILES Clc1cccc(NC(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)c1
Show InChI InChI=1S/C23H18ClN3O2/c24-17-9-6-10-18(15-17)25-21(28)13-14-27-23(29)20-12-5-4-11-19(20)22(26-27)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,25,28)
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n/an/a 97n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) by colorimetric analysis


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Mus musculus)
BDBM50242264
PNG
(CHEMBL4086264)
Show SMILES CC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C29H35F3N4O6/c1-2-23(35-24(28(39)40)9-8-16-6-4-3-5-7-16)27(38)36-15-19(13-25(36)29(41)42)34-26(37)12-18(33)10-17-11-21(31)22(32)14-20(17)30/h3-7,11,14,18-19,23-25,35H,2,8-10,12-13,15,33H2,1H3,(H,34,37)(H,39,40)(H,41,42)/t18-,19+,23+,24+,25+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of ob/ob mouse plasma ACE


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50242274
PNG
(CHEMBL4090635)
Show SMILES CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C31H39F3N4O6/c1-2-3-9-25(37-26(30(41)42)11-10-18-7-5-4-6-8-18)29(40)38-17-21(15-27(38)31(43)44)36-28(39)14-20(35)12-19-13-23(33)24(34)16-22(19)32/h4-8,13,16,20-21,25-27,37H,2-3,9-12,14-15,17,35H2,1H3,(H,36,39)(H,41,42)(H,43,44)/t20-,21+,25+,26+,27+/m1/s1
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n/an/a 102n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma DPP4


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50536937
PNG
(CHEMBL4554200)
Show SMILES CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)
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n/an/a 133n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TNKS1 by chemiluminescence assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Rattus norvegicus (rat))
BDBM50242266
PNG
(CHEMBL4067185)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C28H33F3N4O6/c1-15(33-23(27(38)39)8-7-16-5-3-2-4-6-16)26(37)35-14-19(12-24(35)28(40)41)34-25(36)11-18(32)9-17-10-21(30)22(31)13-20(17)29/h2-6,10,13,15,18-19,23-24,33H,7-9,11-12,14,32H2,1H3,(H,34,36)(H,38,39)(H,40,41)/t15-,18+,19-,23-,24-/m0/s1
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n/an/a 155n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat plasma DPP4


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50242266
PNG
(CHEMBL4067185)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C28H33F3N4O6/c1-15(33-23(27(38)39)8-7-16-5-3-2-4-6-16)26(37)35-14-19(12-24(35)28(40)41)34-25(36)11-18(32)9-17-10-21(30)22(31)13-20(17)29/h2-6,10,13,15,18-19,23-24,33H,7-9,11-12,14,32H2,1H3,(H,34,36)(H,38,39)(H,40,41)/t15-,18+,19-,23-,24-/m0/s1
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n/an/a 158n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma ACE


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Mus musculus)
BDBM50242266
PNG
(CHEMBL4067185)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C28H33F3N4O6/c1-15(33-23(27(38)39)8-7-16-5-3-2-4-6-16)26(37)35-14-19(12-24(35)28(40)41)34-25(36)11-18(32)9-17-10-21(30)22(31)13-20(17)29/h2-6,10,13,15,18-19,23-24,33H,7-9,11-12,14,32H2,1H3,(H,34,36)(H,38,39)(H,40,41)/t15-,18+,19-,23-,24-/m0/s1
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Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of ob/ob mouse plasma DPP4


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50242266
PNG
(CHEMBL4067185)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C28H33F3N4O6/c1-15(33-23(27(38)39)8-7-16-5-3-2-4-6-16)26(37)35-14-19(12-24(35)28(40)41)34-25(36)11-18(32)9-17-10-21(30)22(31)13-20(17)29/h2-6,10,13,15,18-19,23-24,33H,7-9,11-12,14,32H2,1H3,(H,34,36)(H,38,39)(H,40,41)/t15-,18+,19-,23-,24-/m0/s1
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n/an/a 255n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50242274
PNG
(CHEMBL4090635)
Show SMILES CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C31H39F3N4O6/c1-2-3-9-25(37-26(30(41)42)11-10-18-7-5-4-6-8-18)29(40)38-17-21(15-27(38)31(43)44)36-28(39)14-20(35)12-19-13-23(33)24(34)16-22(19)32/h4-8,13,16,20-21,25-27,37H,2-3,9-12,14-15,17,35H2,1H3,(H,36,39)(H,41,42)(H,43,44)/t20-,21+,25+,26+,27+/m1/s1
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n/an/a 279n/an/an/an/an/an/a



Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma ACE


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50536937
PNG
(CHEMBL4554200)
Show SMILES CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)
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n/an/a 290n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TNKS2 by chemiluminescence assay


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Rattus norvegicus (rat))
BDBM50242264
PNG
(CHEMBL4086264)
Show SMILES CC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C29H35F3N4O6/c1-2-23(35-24(28(39)40)9-8-16-6-4-3-5-7-16)27(38)36-15-19(13-25(36)29(41)42)34-26(37)12-18(33)10-17-11-21(31)22(32)14-20(17)30/h3-7,11,14,18-19,23-25,35H,2,8-10,12-13,15,33H2,1H3,(H,34,37)(H,39,40)(H,41,42)/t18-,19+,23+,24+,25+/m1/s1
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Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat plasma DPP4


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50242266
PNG
(CHEMBL4067185)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C28H33F3N4O6/c1-15(33-23(27(38)39)8-7-16-5-3-2-4-6-16)26(37)35-14-19(12-24(35)28(40)41)34-25(36)11-18(32)9-17-10-21(30)22(31)13-20(17)29/h2-6,10,13,15,18-19,23-24,33H,7-9,11-12,14,32H2,1H3,(H,34,36)(H,38,39)(H,40,41)/t15-,18+,19-,23-,24-/m0/s1
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Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
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n/an/a 420n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Mus musculus)
BDBM50242264
PNG
(CHEMBL4086264)
Show SMILES CC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C29H35F3N4O6/c1-2-23(35-24(28(39)40)9-8-16-6-4-3-5-7-16)27(38)36-15-19(13-25(36)29(41)42)34-26(37)12-18(33)10-17-11-21(31)22(32)14-20(17)30/h3-7,11,14,18-19,23-25,35H,2,8-10,12-13,15,33H2,1H3,(H,34,37)(H,39,40)(H,41,42)/t18-,19+,23+,24+,25+/m1/s1
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Ranbaxy Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of ob/ob mouse plasma DPP4


Bioorg Med Chem Lett 27: 2313-2318 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.036
BindingDB Entry DOI: 10.7270/Q2ZC858S
More data for this
Ligand-Target Pair
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