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Compile Data Set for Download or QSAR

Found 56 hits with Last Name = 'patel' and Initial = 'bd'   
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
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
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
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)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM22985
PNG
(Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...)
Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
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n/an/a 31.3n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate incubated for 2 mins followed by substrate addition


Bioorg Med Chem 27: 3574-3586 (2019)


Article DOI: 10.1016/j.bmc.2019.06.038
BindingDB Entry DOI: 10.7270/Q26T0R0V
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM22985
PNG
(Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...)
Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
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n/an/a 31.3n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
BindingDB Entry DOI: 10.7270/Q2TX3HN7
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM22985
PNG
(Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...)
Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
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n/an/a 31.3n/an/an/an/an/an/a



Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition


Bioorg Med Chem 25: 6635-6646 (2017)


Article DOI: 10.1016/j.bmc.2017.10.041
BindingDB Entry DOI: 10.7270/Q20V8GC0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50508928
PNG
(CHEMBL4436660)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(Cc1ccccc1)c1nc2ccccc2c(=O)n1\N=C\c1cccc(F)c1
Show InChI InChI=1S/C31H26FN5O4S/c1-21(38)34-25-14-16-26(17-15-25)42(40,41)36-29(19-22-8-3-2-4-9-22)30-35-28-13-6-5-12-27(28)31(39)37(30)33-20-23-10-7-11-24(32)18-23/h2-18,20,29,36H,19H2,1H3,(H,34,38)/b33-20+
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n/an/a 49.7n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate incubated for 2 mins followed by substrate addition


Bioorg Med Chem 27: 3574-3586 (2019)


Article DOI: 10.1016/j.bmc.2019.06.038
BindingDB Entry DOI: 10.7270/Q26T0R0V
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50452329
PNG
(CHEMBL4217221)
Show SMILES CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1nc2ccccc2c(=O)n1\N=C\c1cccc(F)c1
Show InChI InChI=1S/C25H22FN5O4S/c1-16(30-36(34,35)21-12-10-20(11-13-21)28-17(2)32)24-29-23-9-4-3-8-22(23)25(33)31(24)27-15-18-6-5-7-19(26)14-18/h3-16,30H,1-2H3,(H,28,32)/b27-15+
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n/an/a 53.2n/an/an/an/an/an/a



Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition


Bioorg Med Chem 25: 6635-6646 (2017)


Article DOI: 10.1016/j.bmc.2017.10.041
BindingDB Entry DOI: 10.7270/Q20V8GC0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235580
PNG
(CHEMBL4092150)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H25ClN4O3S/c1-16(2)15-23(29-34(32,33)20-13-9-18(27)10-14-20)24-28-22-6-4-3-5-21(22)25(31)30(24)19-11-7-17(26)8-12-19/h3-14,16,23,29H,15,27H2,1-2H3
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n/an/a 56.3n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
BindingDB Entry DOI: 10.7270/Q2TX3HN7
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50508929
PNG
(CHEMBL4515750)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(Cc1ccccc1)c1nc2ccccc2c(=O)n1\N=C\c1ccc(F)cc1
Show InChI InChI=1S/C31H26FN5O4S/c1-21(38)34-25-15-17-26(18-16-25)42(40,41)36-29(19-22-7-3-2-4-8-22)30-35-28-10-6-5-9-27(28)31(39)37(30)33-20-23-11-13-24(32)14-12-23/h2-18,20,29,36H,19H2,1H3,(H,34,38)/b33-20+
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n/an/a 61.7n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate incubated for 2 mins followed by substrate addition


Bioorg Med Chem 27: 3574-3586 (2019)


Article DOI: 10.1016/j.bmc.2019.06.038
BindingDB Entry DOI: 10.7270/Q26T0R0V
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50452330
PNG
(CHEMBL4214406)
Show SMILES CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1nc2ccccc2c(=O)n1\N=C\c1ccc(F)cc1
Show InChI InChI=1S/C25H22FN5O4S/c1-16(30-36(34,35)21-13-11-20(12-14-21)28-17(2)32)24-29-23-6-4-3-5-22(23)25(33)31(24)27-15-18-7-9-19(26)10-8-18/h3-16,30H,1-2H3,(H,28,32)/b27-15+
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Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition


Bioorg Med Chem 25: 6635-6646 (2017)


Article DOI: 10.1016/j.bmc.2017.10.041
BindingDB Entry DOI: 10.7270/Q20V8GC0
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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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
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235579
PNG
(CHEMBL4073025)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
Show InChI InChI=1S/C25H25ClN4O3S/c1-16(2)14-23(29-34(32,33)20-12-10-18(27)11-13-20)24-28-22-9-4-3-8-21(22)25(31)30(24)19-7-5-6-17(26)15-19/h3-13,15-16,23,29H,14,27H2,1-2H3
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n/an/a 72.4n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
BindingDB Entry DOI: 10.7270/Q2TX3HN7
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
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50508927
PNG
(CHEMBL4543845)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(Cc1ccccc1)c1nc2ccccc2c(=O)n1\N=C\c1cccc(Cl)c1
Show InChI InChI=1S/C31H26ClN5O4S/c1-21(38)34-25-14-16-26(17-15-25)42(40,41)36-29(19-22-8-3-2-4-9-22)30-35-28-13-6-5-12-27(28)31(39)37(30)33-20-23-10-7-11-24(32)18-23/h2-18,20,29,36H,19H2,1H3,(H,34,38)/b33-20+
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n/an/a 81.7n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate incubated for 2 mins followed by substrate addition


Bioorg Med Chem 27: 3574-3586 (2019)


Article DOI: 10.1016/j.bmc.2019.06.038
BindingDB Entry DOI: 10.7270/Q26T0R0V
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50452331
PNG
(CHEMBL4212727)
Show SMILES CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1nc2ccccc2c(=O)n1\N=C\c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C25H22N6O6S/c1-16(29-38(36,37)21-13-9-19(10-14-21)27-17(2)32)24-28-23-6-4-3-5-22(23)25(33)30(24)26-15-18-7-11-20(12-8-18)31(34)35/h3-16,29H,1-2H3,(H,27,32)/b26-15+
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n/an/a 82.3n/an/an/an/an/an/a



Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition


Bioorg Med Chem 25: 6635-6646 (2017)


Article DOI: 10.1016/j.bmc.2017.10.041
BindingDB Entry DOI: 10.7270/Q20V8GC0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50508925
PNG
(CHEMBL4437261)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(Cc1ccccc1)c1nc2ccccc2c(=O)n1\N=C\c1ccc(C)cc1
Show InChI InChI=1S/C32H29N5O4S/c1-22-12-14-25(15-13-22)21-33-37-31(35-29-11-7-6-10-28(29)32(37)39)30(20-24-8-4-3-5-9-24)36-42(40,41)27-18-16-26(17-19-27)34-23(2)38/h3-19,21,30,36H,20H2,1-2H3,(H,34,38)/b33-21+
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n/an/a 94.9n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate incubated for 2 mins followed by substrate addition


Bioorg Med Chem 27: 3574-3586 (2019)


Article DOI: 10.1016/j.bmc.2019.06.038
BindingDB Entry DOI: 10.7270/Q26T0R0V
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
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235583
PNG
(CHEMBL4100781)
Show SMILES COc1ccc(cc1)-n1c(nc2ccccc2c1=O)C(CC(C)C)NS(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C26H28N4O4S/c1-17(2)16-24(29-35(32,33)21-14-8-18(27)9-15-21)25-28-23-7-5-4-6-22(23)26(31)30(25)19-10-12-20(34-3)13-11-19/h4-15,17,24,29H,16,27H2,1-3H3
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n/an/a 97.4n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
BindingDB Entry DOI: 10.7270/Q2TX3HN7
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50452327
PNG
(CHEMBL4217677)
Show SMILES CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1nc2ccccc2c(=O)n1\N=C\c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C25H22N6O6S/c1-16(29-38(36,37)21-12-10-19(11-13-21)27-17(2)32)24-28-23-9-4-3-8-22(23)25(33)30(24)26-15-18-6-5-7-20(14-18)31(34)35/h3-16,29H,1-2H3,(H,27,32)/b26-15+
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n/an/a 99.1n/an/an/an/an/an/a



Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition


Bioorg Med Chem 25: 6635-6646 (2017)


Article DOI: 10.1016/j.bmc.2017.10.041
BindingDB Entry DOI: 10.7270/Q20V8GC0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50508926
PNG
(CHEMBL4446041)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(Cc1ccccc1)c1nc2ccccc2c(=O)n1\N=C\c1ccc(Br)cc1
Show InChI InChI=1S/C31H26BrN5O4S/c1-21(38)34-25-15-17-26(18-16-25)42(40,41)36-29(19-22-7-3-2-4-8-22)30-35-28-10-6-5-9-27(28)31(39)37(30)33-20-23-11-13-24(32)14-12-23/h2-18,20,29,36H,19H2,1H3,(H,34,38)/b33-20+
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n/an/a 128n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate incubated for 2 mins followed by substrate addition


Bioorg Med Chem 27: 3574-3586 (2019)


Article DOI: 10.1016/j.bmc.2019.06.038
BindingDB Entry DOI: 10.7270/Q26T0R0V
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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antibodypedia
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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
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 140n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate incubated for 2 mins followed by substrate addition


Bioorg Med Chem 27: 3574-3586 (2019)


Article DOI: 10.1016/j.bmc.2019.06.038
BindingDB Entry DOI: 10.7270/Q26T0R0V
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 140n/an/an/an/an/an/a



Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition


Bioorg Med Chem 25: 6635-6646 (2017)


Article DOI: 10.1016/j.bmc.2017.10.041
BindingDB Entry DOI: 10.7270/Q20V8GC0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 140n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
BindingDB Entry DOI: 10.7270/Q2TX3HN7
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 144n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate incubated for 2 mins followed by substrate addition


Bioorg Med Chem 27: 3574-3586 (2019)


Article DOI: 10.1016/j.bmc.2019.06.038
BindingDB Entry DOI: 10.7270/Q26T0R0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 144n/an/an/an/an/an/a



Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition


Bioorg Med Chem 25: 6635-6646 (2017)


Article DOI: 10.1016/j.bmc.2017.10.041
BindingDB Entry DOI: 10.7270/Q20V8GC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 144n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
BindingDB Entry DOI: 10.7270/Q2TX3HN7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235582
PNG
(CHEMBL4102361)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
Show InChI InChI=1S/C25H25BrN4O3S/c1-16(2)15-23(29-34(32,33)20-13-9-18(27)10-14-20)24-28-22-6-4-3-5-21(22)25(31)30(24)19-11-7-17(26)8-12-19/h3-14,16,23,29H,15,27H2,1-2H3
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n/an/a 160n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
BindingDB Entry DOI: 10.7270/Q2TX3HN7
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50452328
PNG
(CHEMBL4202604)
Show SMILES CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1nc2ccccc2c(=O)n1\N=C\c1ccc(C)cc1
Show InChI InChI=1S/C26H25N5O4S/c1-17-8-10-20(11-9-17)16-27-31-25(29-24-7-5-4-6-23(24)26(31)33)18(2)30-36(34,35)22-14-12-21(13-15-22)28-19(3)32/h4-16,18,30H,1-3H3,(H,28,32)/b27-16+
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Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition


Bioorg Med Chem 25: 6635-6646 (2017)


Article DOI: 10.1016/j.bmc.2017.10.041
BindingDB Entry DOI: 10.7270/Q20V8GC0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235581
PNG
(CHEMBL4064442)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccccc1Br |(70.91,-14.24,;70.92,-15.78,;72.25,-16.55,;69.59,-16.56,;69.59,-18.1,;68.26,-18.87,;66.92,-18.1,;66.14,-16.76,;67.69,-16.76,;65.59,-18.88,;64.26,-18.1,;62.93,-18.88,;62.93,-20.42,;61.6,-21.19,;64.28,-21.18,;65.6,-20.41,;70.93,-18.86,;72.26,-18.08,;73.59,-18.86,;74.91,-18.1,;76.24,-18.86,;76.24,-20.4,;74.91,-21.17,;73.58,-20.4,;72.26,-21.16,;72.26,-22.7,;70.93,-20.4,;69.6,-21.17,;68.26,-20.4,;66.93,-21.17,;66.93,-22.72,;68.27,-23.48,;69.6,-22.71,;70.94,-23.47,)|
Show InChI InChI=1S/C25H25BrN4O3S/c1-16(2)15-22(29-34(32,33)18-13-11-17(27)12-14-18)24-28-21-9-5-3-7-19(21)25(31)30(24)23-10-6-4-8-20(23)26/h3-14,16,22,29H,15,27H2,1-2H3
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n/an/a 168n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.012
BindingDB Entry DOI: 10.7270/Q2TX3HN7
More data for this
Ligand-Target Pair
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