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Compile Data Set for Download or QSAR

Found 122 hits with Last Name = 'fronczek' and Initial = 'fr'   
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
Carnitine palmitoyltransferase 1B


(Rattus norvegicus)
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Louisiana State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit carnitine palmitoyltransferase I activity in intact mitochondria from rat heart


J Med Chem 36: 237-42 (1993)


BindingDB Entry DOI: 10.7270/Q2P849ZC
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 1A


(Rattus norvegicus)
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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4.20E+3n/an/an/an/an/an/an/an/a



Louisiana State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit carnitine palmitoyltransferase I activity in intact mitochondria from rat liver


J Med Chem 36: 237-42 (1993)


BindingDB Entry DOI: 10.7270/Q2P849ZC
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50384945
PNG
(CHEMBL2036989)
Show SMILES C[C@]12CCC[C@@]3(C)[C@H]1[C@@H](C[C@@]1(CO1)[C@]3(O)CCc1ccoc1)OC2=O |r|
Show InChI InChI=1S/C20H26O5/c1-17-6-3-7-18(2)15(17)14(25-16(17)21)10-19(12-24-19)20(18,22)8-4-13-5-9-23-11-13/h5,9,11,14-15,22H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H2 receptor


J Nat Prod 75: 728-34 (2012)


Article DOI: 10.1021/np3000156
BindingDB Entry DOI: 10.7270/Q22V2H4M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50384945
PNG
(CHEMBL2036989)
Show SMILES C[C@]12CCC[C@@]3(C)[C@H]1[C@@H](C[C@@]1(CO1)[C@]3(O)CCc1ccoc1)OC2=O |r|
Show InChI InChI=1S/C20H26O5/c1-17-6-3-7-18(2)15(17)14(25-16(17)21)10-19(12-24-19)20(18,22)8-4-13-5-9-23-11-13/h5,9,11,14-15,22H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic M3 receptor


J Nat Prod 75: 728-34 (2012)


Article DOI: 10.1021/np3000156
BindingDB Entry DOI: 10.7270/Q22V2H4M
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50384945
PNG
(CHEMBL2036989)
Show SMILES C[C@]12CCC[C@@]3(C)[C@H]1[C@@H](C[C@@]1(CO1)[C@]3(O)CCc1ccoc1)OC2=O |r|
Show InChI InChI=1S/C20H26O5/c1-17-6-3-7-18(2)15(17)14(25-16(17)21)10-19(12-24-19)20(18,22)8-4-13-5-9-23-11-13/h5,9,11,14-15,22H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D5 receptor


J Nat Prod 75: 728-34 (2012)


Article DOI: 10.1021/np3000156
BindingDB Entry DOI: 10.7270/Q22V2H4M
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50253810
PNG
(CHEMBL459505 | N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1...)
Show SMILES CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
Show InChI InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
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n/an/a 0.460n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50253810
PNG
(CHEMBL459505 | N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1...)
Show SMILES CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
Show InChI InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
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n/an/a 5.10n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50108052
PNG
(1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-2,4-dimethoxy...)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(OC)c1
Show InChI InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+
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n/an/a 6n/an/an/an/an/an/a



Whittier College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in Escherichia coli DH5aplha cells assessed as O-deethylation of ethoxyresorufin in presence of NADP...


Bioorg Med Chem Lett 26: 3243-3247 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9T1M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 7n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157605
PNG
(LIAROZOLE | Liarozole | Liazal | R-75251)
Show SMILES Clc1cccc(c1)C(c1ccc2[nH]cnc2c1)n1ccnc1
Show InChI InChI=1/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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n/an/a 18n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157727
PNG
(CHEMBL3786184)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(SCCS1)c1ccc2cc(ccc2c1)C(O)=O
Show InChI InChI=1S/C28H30O2S2/c1-26(2)11-12-27(3,4)24-17-22(9-10-23(24)26)28(31-13-14-32-28)21-8-7-18-15-20(25(29)30)6-5-19(18)16-21/h5-10,15-17H,11-14H2,1-4H3,(H,29,30)
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n/an/a 60n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020657
PNG
(CHEMBL3290490)
Show SMILES CN1CCN(CCS(=O)(=O)Nc2ccc(\C=C3/Oc4c(cccc4C(N)=O)C3=O)cc2)CC1
Show InChI InChI=1S/C23H26N4O5S/c1-26-9-11-27(12-10-26)13-14-33(30,31)25-17-7-5-16(6-8-17)15-20-21(28)18-3-2-4-19(23(24)29)22(18)32-20/h2-8,15,25H,9-14H2,1H3,(H2,24,29)/b20-15-
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n/an/a 79n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157721
PNG
(CHEMBL3786620)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc2cc(ccc2c1)C(O)=O
Show InChI InChI=1S/C28H30O4/c1-26(2)11-12-27(3,4)24-17-22(9-10-23(24)26)28(31-13-14-32-28)21-8-7-18-15-20(25(29)30)6-5-19(18)16-21/h5-10,15-17H,11-14H2,1-4H3,(H,29,30)
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n/an/a 110n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020658
PNG
(CHEMBL3290491)
Show SMILES CN1CCN(CCCS(=O)(=O)Nc2ccc(\C=C3/Oc4c(cccc4C(N)=O)C3=O)cc2)CC1
Show InChI InChI=1S/C24H28N4O5S/c1-27-11-13-28(14-12-27)10-3-15-34(31,32)26-18-8-6-17(7-9-18)16-21-22(29)19-4-2-5-20(24(25)30)23(19)33-21/h2,4-9,16,26H,3,10-15H2,1H3,(H2,25,30)/b21-16-
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020634
PNG
(CHEMBL3290484)
Show SMILES CN1CCN(CCOc2ccc(\C=C3/Oc4c(cccc4C(N)=O)C3=O)cc2)CC1
Show InChI InChI=1S/C23H25N3O4/c1-25-9-11-26(12-10-25)13-14-29-17-7-5-16(6-8-17)15-20-21(27)18-3-2-4-19(23(24)28)22(18)30-20/h2-8,15H,9-14H2,1H3,(H2,24,28)/b20-15-
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n/an/a 114n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020649
PNG
(CHEMBL3290488)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCC(O)CN2CCOCC2)cc1
Show InChI InChI=1S/C23H24N2O6/c24-23(28)19-3-1-2-18-21(27)20(31-22(18)19)12-15-4-6-17(7-5-15)30-14-16(26)13-25-8-10-29-11-9-25/h1-7,12,16,26H,8-11,13-14H2,(H2,24,28)/b20-12-
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n/an/a 176n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020637
PNG
(CHEMBL3290486)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C22H20N2O6/c23-22(27)17-3-1-2-16-20(26)18(30-21(16)17)12-14-4-6-15(7-5-14)29-13-19(25)24-8-10-28-11-9-24/h1-7,12H,8-11,13H2,(H2,23,27)/b18-12-
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n/an/a 223n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157717
PNG
(CHEMBL3786581)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H30O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-12,17H,13-16H2,1-4H3,(H,27,28)/b12-7+
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n/an/a 240n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157722
PNG
(CHEMBL3787323)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(SCCS1)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C26H32O2S2/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-6,8-11,17H,7,12-16H2,1-4H3,(H,27,28)
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n/an/a 270n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157611
PNG
(CHEMBL3787627)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C26H32O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-6,8-11,17H,7,12-16H2,1-4H3,(H,27,28)
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The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020650
PNG
(CHEMBL3290489)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCCN2CCN(CC2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H26FN3O4/c29-20-6-8-21(9-7-20)32-14-12-31(13-15-32)16-17-35-22-10-4-19(5-11-22)18-25-26(33)23-2-1-3-24(28(30)34)27(23)36-25/h1-11,18H,12-17H2,(H2,30,34)/b25-18-
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n/an/a 445n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM31886
PNG
(CD564 | CHEMBL309282)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c1ccc2cc(ccc2c1)C(O)=O
Show InChI InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)
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n/an/a 520n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020626
PNG
(CHEMBL3290476)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C16H11NO5/c17-16(21)10-3-1-2-9-14(20)13(22-15(9)10)7-8-4-5-11(18)12(19)6-8/h1-7,18-19H,(H2,17,21)/b13-7-
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n/an/a 531n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020632
PNG
(CHEMBL3290482)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H24N2O4/c24-23(27)19-6-4-5-18-21(26)20(29-22(18)19)15-16-7-9-17(10-8-16)28-14-13-25-11-2-1-3-12-25/h4-10,15H,1-3,11-14H2,(H2,24,27)/b20-15-
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n/an/a 544n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157722
PNG
(CHEMBL3787323)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(SCCS1)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C26H32O2S2/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-6,8-11,17H,7,12-16H2,1-4H3,(H,27,28)
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The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020635
PNG
(CHEMBL3290485)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C23H24N2O5/c24-23(27)19-4-1-3-18-21(26)20(30-22(18)19)15-16-5-7-17(8-6-16)29-12-2-9-25-10-13-28-14-11-25/h1,3-8,15H,2,9-14H2,(H2,24,27)/b20-15-
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St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020627
PNG
(CHEMBL3290477)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(O)cc1O
Show InChI InChI=1S/C16H11NO5/c17-16(21)11-3-1-2-10-14(20)13(22-15(10)11)6-8-4-5-9(18)7-12(8)19/h1-7,18-19H,(H2,17,21)/b13-6-
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n/an/a 753n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020625
PNG
(CHEMBL3290475)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(O)cc1
Show InChI InChI=1S/C16H11NO4/c17-16(20)12-3-1-2-11-14(19)13(21-15(11)12)8-9-4-6-10(18)7-5-9/h1-8,18H,(H2,17,20)/b13-8-
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n/an/a 813n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157724
PNG
(CHEMBL3787564)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)COc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H26O4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24)14-27-17-8-5-15(6-9-17)21(25)26/h5-10,13H,11-12,14H2,1-4H3,(H,25,26)
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n/an/a 930n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157721
PNG
(CHEMBL3786620)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc2cc(ccc2c1)C(O)=O
Show InChI InChI=1S/C28H30O4/c1-26(2)11-12-27(3,4)24-17-22(9-10-23(24)26)28(31-13-14-32-28)21-8-7-18-15-20(25(29)30)6-5-19(18)16-21/h5-10,15-17H,11-14H2,1-4H3,(H,29,30)
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n/an/a 1.03E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157727
PNG
(CHEMBL3786184)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(SCCS1)c1ccc2cc(ccc2c1)C(O)=O
Show InChI InChI=1S/C28H30O2S2/c1-26(2)11-12-27(3,4)24-17-22(9-10-23(24)26)28(31-13-14-32-28)21-8-7-18-15-20(25(29)30)6-5-19(18)16-21/h5-10,15-17H,11-14H2,1-4H3,(H,29,30)
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The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50033067
PNG
(4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-napht...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(SCCS1)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H28O2S2/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020648
PNG
(CHEMBL3290487)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCC2CO2)cc1
Show InChI InChI=1S/C19H15NO5/c20-19(22)15-3-1-2-14-17(21)16(25-18(14)15)8-11-4-6-12(7-5-11)23-9-13-10-24-13/h1-8,13H,9-10H2,(H2,20,22)/b16-8-
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n/an/a 1.21E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50033067
PNG
(4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-napht...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(SCCS1)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H28O2S2/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)
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The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157731
PNG
(CHEMBL3785511)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(O)COc1ccc(cc1)C(O)=O
Show InChI InChI=1/C23H28O4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24)14-27-17-8-5-15(6-9-17)21(25)26/h5-10,13,20,24H,11-12,14H2,1-4H3,(H,25,26)
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n/an/a 1.40E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157729
PNG
(CHEMBL3787691)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(\COc1ccc(cc1)C(O)=O)=N\O
Show InChI InChI=1S/C23H27NO4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24-27)14-28-17-8-5-15(6-9-17)21(25)26/h5-10,13,27H,11-12,14H2,1-4H3,(H,25,26)/b24-20+
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The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020610
PNG
(CHEMBL3290460)
Show SMILES C[C@@H]1Cc2cc(F)cc(C(N)=O)c2O1 |r|
Show InChI InChI=1S/C10H10FNO2/c1-5-2-6-3-7(11)4-8(10(12)13)9(6)14-5/h3-5H,2H2,1H3,(H2,12,13)/t5-/m1/s1
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n/an/a 1.53E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM31886
PNG
(CD564 | CHEMBL309282)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c1ccc2cc(ccc2c1)C(O)=O
Show InChI InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)
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n/an/a 1.63E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157604
PNG
(CHEMBL3786324)
Show SMILES CC1(C)CCC(C)(C)c2cc(Cc3ccc(CCC(O)=O)cc3)ccc12
Show InChI InChI=1S/C24H30O2/c1-23(2)13-14-24(3,4)21-16-19(9-11-20(21)23)15-18-7-5-17(6-8-18)10-12-22(25)26/h5-9,11,16H,10,12-15H2,1-4H3,(H,25,26)
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n/an/a 1.66E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157604
PNG
(CHEMBL3786324)
Show SMILES CC1(C)CCC(C)(C)c2cc(Cc3ccc(CCC(O)=O)cc3)ccc12
Show InChI InChI=1S/C24H30O2/c1-23(2)13-14-24(3,4)21-16-19(9-11-20(21)23)15-18-7-5-17(6-8-18)10-12-22(25)26/h5-9,11,16H,10,12-15H2,1-4H3,(H,25,26)
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n/an/a 1.70E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157605
PNG
(LIAROZOLE | Liarozole | Liazal | R-75251)
Show SMILES Clc1cccc(c1)C(c1ccc2[nH]cnc2c1)n1ccnc1
Show InChI InChI=1/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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n/an/a 1.90E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50179338
PNG
(CHEMBL3814495)
Show SMILES [O-][N+](=O)c1ccc(cc1)\N=N\N1CCOCC1
Show InChI InChI=1S/C10H12N4O3/c15-14(16)10-3-1-9(2-4-10)11-12-13-5-7-17-8-6-13/h1-4H,5-8H2/b12-11+
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n/an/a 2.00E+3n/an/an/an/an/an/a



Whittier College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in Escherichia coli DH5aplha cells assessed as O-deethylation of ethoxyresorufin in presence of NADP...


Bioorg Med Chem Lett 26: 3243-3247 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9T1M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020633
PNG
(CHEMBL3290483)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C22H22N2O5/c23-22(26)18-3-1-2-17-20(25)19(29-21(17)18)14-15-4-6-16(7-5-15)28-13-10-24-8-11-27-12-9-24/h1-7,14H,8-13H2,(H2,23,26)/b19-14-
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n/an/a 2.07E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020614
PNG
(CHEMBL3290464)
Show SMILES NC(=O)c1cc(F)cc2CCOc12
Show InChI InChI=1S/C9H8FNO2/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h3-4H,1-2H2,(H2,11,12)
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n/an/a 2.12E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020624
PNG
(CHEMBL3290474)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1cccc(O)c1
Show InChI InChI=1S/C16H11NO4/c17-16(20)12-6-2-5-11-14(19)13(21-15(11)12)8-9-3-1-4-10(18)7-9/h1-8,18H,(H2,17,20)/b13-8-
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n/an/a 2.14E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020615
PNG
(CHEMBL3290465)
Show SMILES CC1Cc2c(O1)c(ccc2N)C(N)=O
Show InChI InChI=1S/C10H12N2O2/c1-5-4-7-8(11)3-2-6(10(12)13)9(7)14-5/h2-3,5H,4,11H2,1H3,(H2,12,13)
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n/an/a 2.43E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020609
PNG
(CHEMBL3290459)
Show SMILES CC1Cc2cc(F)cc(C(N)=O)c2O1
Show InChI InChI=1S/C10H10FNO2/c1-5-2-6-3-7(11)4-8(10(12)13)9(6)14-5/h3-5H,2H2,1H3,(H2,12,13)
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n/an/a 2.45E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157731
PNG
(CHEMBL3785511)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(O)COc1ccc(cc1)C(O)=O
Show InChI InChI=1/C23H28O4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24)14-27-17-8-5-15(6-9-17)21(25)26/h5-10,13,20,24H,11-12,14H2,1-4H3,(H,25,26)
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n/an/a 2.80E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020622
PNG
(CHEMBL3290472)
Show SMILES COc1ccc(\C=C2/Oc3c(cccc3C(N)=O)C2=O)cc1
Show InChI InChI=1S/C17H13NO4/c1-21-11-7-5-10(6-8-11)9-14-15(19)12-3-2-4-13(17(18)20)16(12)22-14/h2-9H,1H3,(H2,18,20)/b14-9-
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n/an/a 3.30E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
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