Found 410 hits with Last Name = 'llauger' and Initial = 'l' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309241
((R)-6-(4-fluoro-3-(4-(2-methylpyrrolidine-2-carbon...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@@]1(C)CCCN1 |r| Show InChI InChI=1S/C24H30FN5O3/c1-15-16(2)21(31)28-27-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3)7-4-8-26-24/h5-6,13,26H,4,7-12,14H2,1-3H3,(H,28,31)/t24-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309249
(6-(3-(4-(2-allylpyrrolidine-2-carbonyl)piperazine-...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(CC=C)CCCN1 Show InChI InChI=1S/C26H32FN5O3/c1-4-8-26(9-5-10-28-26)25(35)32-13-11-31(12-14-32)24(34)20-15-19(6-7-21(20)27)16-22-17(2)18(3)23(33)30-29-22/h4,6-7,15,28H,1,5,8-14,16H2,2-3H3,(H,30,33) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309229
(6-(3-(4-(2-(dimethylamino)-2-methylpropanoyl)piper...)Show SMILES CN(C)C(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F Show InChI InChI=1S/C24H32FN5O3/c1-15-16(2)21(31)27-26-20(15)14-17-7-8-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3,4)28(5)6/h7-8,13H,9-12,14H2,1-6H3,(H,27,31) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309222
(6,7-dichloro-4-(4-fluoro-3-(4-(2-methyl-2-(methyla...)Show SMILES CNC(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F Show InChI InChI=1S/C24H26Cl2FN5O3/c1-24(2,28-3)23(35)31-8-6-30(7-9-31)22(34)16-11-14(4-5-18(16)27)10-15-13-29-21(33)19-12-17(25)20(26)32(15)19/h4-5,11-13,28H,6-10H2,1-3H3,(H,29,33) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50258324
((S)-1-methyl-N-(7-oxo-1-(5-(quinolin-6-yl)-1H-imid...)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1ccc2ncccc2c1 |r| Show InChI InChI=1S/C27H35N5O2/c1-19(33)7-4-3-5-9-24(31-27(34)20-12-15-32(2)16-13-20)26-29-18-25(30-26)22-10-11-23-21(17-22)8-6-14-28-23/h6,8,10-11,14,17-18,20,24H,3-5,7,9,12-13,15-16H2,1-2H3,(H,29,30)(H,31,34)/t24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells |
J Med Chem 52: 3453-6 (2009)
Article DOI: 10.1021/jm9004303
BindingDB Entry DOI: 10.7270/Q2Q24044 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309234
(6-(3-(4-(1-(cyclopropylmethylamino)cyclopentanecar...)Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2(CCCC2)NCC2CC2)n[nH]c(=O)c1C Show InChI InChI=1S/C28H36FN5O3/c1-18-19(2)25(35)32-31-24(18)16-21-7-8-23(29)22(15-21)26(36)33-11-13-34(14-12-33)27(37)28(9-3-4-10-28)30-17-20-5-6-20/h7-8,15,20,30H,3-6,9-14,16-17H2,1-2H3,(H,32,35) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309221
(6,7-dichloro-4-(4-fluoro-3-(1,8-diazaspiro[4.5]dec...)Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCC2(CCCN2)CC1 Show InChI InChI=1S/C23H23Cl2FN4O2/c24-17-12-19-21(31)27-13-15(30(19)20(17)25)10-14-2-3-18(26)16(11-14)22(32)29-8-5-23(6-9-29)4-1-7-28-23/h2-3,11-13,28H,1,4-10H2,(H,27,31) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309253
((R)-6-(4-fluoro-3-(4-(2-(4-fluorobenzyl)pyrrolidin...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@]1(Cc2ccc(F)cc2)CCCN1 |r| Show InChI InChI=1S/C30H33F2N5O3/c1-19-20(2)27(38)35-34-26(19)17-22-6-9-25(32)24(16-22)28(39)36-12-14-37(15-13-36)29(40)30(10-3-11-33-30)18-21-4-7-23(31)8-5-21/h4-9,16,33H,3,10-15,17-18H2,1-2H3,(H,35,38)/t30-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309223
(6-(4-fluoro-3-(1,8-diazaspiro[4.5]decane-8-carbony...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCC2(CCCN2)CC1 Show InChI InChI=1S/C22H27FN4O2/c1-14-15(2)20(28)26-25-19(14)13-16-4-5-18(23)17(12-16)21(29)27-10-7-22(8-11-27)6-3-9-24-22/h4-5,12,24H,3,6-11,13H2,1-2H3,(H,26,28) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309243
((R)-6-(4-fluoro-3-(4-(pyrrolidine-2-carbonyl)piper...)Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)[C@H]2CCCN2)n[nH]c(=O)c1C |r| Show InChI InChI=1S/C23H28FN5O3/c1-14-15(2)21(30)27-26-20(14)13-16-5-6-18(24)17(12-16)22(31)28-8-10-29(11-9-28)23(32)19-4-3-7-25-19/h5-6,12,19,25H,3-4,7-11,13H2,1-2H3,(H,27,30)/t19-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309235
(6-(4-fluoro-3-(4-(1-(pyrrolidin-1-yl)cyclopentanec...)Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2(CCCC2)N2CCCC2)n[nH]c(=O)c1C Show InChI InChI=1S/C28H36FN5O3/c1-19-20(2)25(35)31-30-24(19)18-21-7-8-23(29)22(17-21)26(36)32-13-15-33(16-14-32)27(37)28(9-3-4-10-28)34-11-5-6-12-34/h7-8,17H,3-6,9-16,18H2,1-2H3,(H,31,35) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309232
(6-(4-fluoro-3-(4-(1-(methylamino)cyclopentanecarbo...)Show SMILES CNC1(CCCC1)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F Show InChI InChI=1S/C25H32FN5O3/c1-16-17(2)22(32)29-28-21(16)15-18-6-7-20(26)19(14-18)23(33)30-10-12-31(13-11-30)24(34)25(27-3)8-4-5-9-25/h6-7,14,27H,4-5,8-13,15H2,1-3H3,(H,29,32) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309244
(6-(4-fluoro-3-(4-(2-methyltetrahydrofuran-2-carbon...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(C)CCCO1 Show InChI InChI=1S/C24H29FN4O4/c1-15-16(2)21(30)27-26-20(15)14-17-5-6-19(25)18(13-17)22(31)28-8-10-29(11-9-28)23(32)24(3)7-4-12-33-24/h5-6,13H,4,7-12,14H2,1-3H3,(H,27,30) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309239
(6-(4-fluoro-3-(4-(2-methylpyrrolidine-2-carbonyl)p...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(C)CCCN1 Show InChI InChI=1S/C24H30FN5O3/c1-15-16(2)21(31)28-27-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3)7-4-8-26-24/h5-6,13,26H,4,7-12,14H2,1-3H3,(H,28,31) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309233
(6-(3-(4-(1-(ethylamino)cyclopentanecarbonyl)pipera...)Show SMILES CCNC1(CCCC1)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F Show InChI InChI=1S/C26H34FN5O3/c1-4-28-26(9-5-6-10-26)25(35)32-13-11-31(12-14-32)24(34)20-15-19(7-8-21(20)27)16-22-17(2)18(3)23(33)30-29-22/h7-8,15,28H,4-6,9-14,16H2,1-3H3,(H,30,33) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309247
((R)-6-(4-fluoro-3-(4-(2-methylazetidine-2-carbonyl...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@@]1(C)CCN1 |r| Show InChI InChI=1S/C23H28FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-4-5-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(3)6-7-25-23/h4-5,12,25H,6-11,13H2,1-3H3,(H,27,30)/t23-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309242
((S)-6-(4-fluoro-3-(4-(pyrrolidine-2-carbonyl)piper...)Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)[C@@H]2CCCN2)n[nH]c(=O)c1C |r| Show InChI InChI=1S/C23H28FN5O3/c1-14-15(2)21(30)27-26-20(14)13-16-5-6-18(24)17(12-16)22(31)28-8-10-29(11-9-28)23(32)19-4-3-7-25-19/h5-6,12,19,25H,3-4,7-11,13H2,1-2H3,(H,27,30)/t19-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309238
(6-(3-(4-(1-(cyclopropylmethylamino)cyclobutanecarb...)Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2(CCC2)NCC2CC2)n[nH]c(=O)c1C Show InChI InChI=1S/C27H34FN5O3/c1-17-18(2)24(34)31-30-23(17)15-20-6-7-22(28)21(14-20)25(35)32-10-12-33(13-11-32)26(36)27(8-3-9-27)29-16-19-4-5-19/h6-7,14,19,29H,3-5,8-13,15-16H2,1-2H3,(H,31,34) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309250
(6-(3-(4-(2-benzylpyrrolidine-2-carbonyl)piperazine...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(Cc2ccccc2)CCCN1 Show InChI InChI=1S/C30H34FN5O3/c1-20-21(2)27(37)34-33-26(20)18-23-9-10-25(31)24(17-23)28(38)35-13-15-36(16-14-35)29(39)30(11-6-12-32-30)19-22-7-4-3-5-8-22/h3-5,7-10,17,32H,6,11-16,18-19H2,1-2H3,(H,34,37) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309237
(6-(3-(4-(1-(cyclopropylmethylamino)cyclohexanecarb...)Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2(CCCCC2)NCC2CC2)n[nH]c(=O)c1C Show InChI InChI=1S/C29H38FN5O3/c1-19-20(2)26(36)33-32-25(19)17-22-8-9-24(30)23(16-22)27(37)34-12-14-35(15-13-34)28(38)29(10-4-3-5-11-29)31-18-21-6-7-21/h8-9,16,21,31H,3-7,10-15,17-18H2,1-2H3,(H,33,36) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309230
(6-(4-fluoro-3-(4-(1-(methylamino)cyclopropanecarbo...)Show SMILES CNC1(CC1)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F Show InChI InChI=1S/C23H28FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-4-5-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(25-3)6-7-23/h4-5,12,25H,6-11,13H2,1-3H3,(H,27,30) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309251
(6-(4-fluoro-3-(4-(2-(4-fluorobenzyl)pyrrolidine-2-...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(Cc2ccc(F)cc2)CCCN1 Show InChI InChI=1S/C30H33F2N5O3/c1-19-20(2)27(38)35-34-26(19)17-22-6-9-25(32)24(16-22)28(39)36-12-14-37(15-13-36)29(40)30(10-3-11-33-30)18-21-4-7-23(31)8-5-21/h4-9,16,33H,3,10-15,17-18H2,1-2H3,(H,35,38) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309228
(6-(4-fluoro-3-(4-(2-methyl-2-(methylamino)propanoy...)Show SMILES CNC(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F Show InChI InChI=1S/C23H30FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-6-7-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(3,4)25-5/h6-7,12,25H,8-11,13H2,1-5H3,(H,27,30) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309248
(6-(3-(4-(2-ethylpyrrolidine-2-carbonyl)piperazine-...)Show SMILES CCC1(CCCN1)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F Show InChI InChI=1S/C25H32FN5O3/c1-4-25(8-5-9-27-25)24(34)31-12-10-30(11-13-31)23(33)19-14-18(6-7-20(19)26)15-21-16(2)17(3)22(32)29-28-21/h6-7,14,27H,4-5,8-13,15H2,1-3H3,(H,29,32) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309240
((S)-6-(4-fluoro-3-(4-(2-methylpyrrolidine-2-carbon...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@]1(C)CCCN1 |r| Show InChI InChI=1S/C24H30FN5O3/c1-15-16(2)21(31)28-27-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3)7-4-8-26-24/h5-6,13,26H,4,7-12,14H2,1-3H3,(H,28,31)/t24-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309236
(6-(4-fluoro-3-(4-(1-(phenylamino)cyclopentanecarbo...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(CCCC1)Nc1ccccc1 Show InChI InChI=1S/C30H34FN5O3/c1-20-21(2)27(37)34-33-26(20)19-22-10-11-25(31)24(18-22)28(38)35-14-16-36(17-15-35)29(39)30(12-6-7-13-30)32-23-8-4-3-5-9-23/h3-5,8-11,18,32H,6-7,12-17,19H2,1-2H3,(H,34,37) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309245
(6-(4-fluoro-3-(4-(pyrrolidine-3-carbonyl)piperazin...)Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2CCNC2)n[nH]c(=O)c1C Show InChI InChI=1S/C23H28FN5O3/c1-14-15(2)21(30)27-26-20(14)12-16-3-4-19(24)18(11-16)23(32)29-9-7-28(8-10-29)22(31)17-5-6-25-13-17/h3-4,11,17,25H,5-10,12-13H2,1-2H3,(H,27,30) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50258577
((S)-1-methyl-N-(7-oxo-1-(5-(quinolin-3-yl)-1H-imid...)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1cnc2ccccc2c1 |r| Show InChI InChI=1S/C27H35N5O2/c1-19(33)8-4-3-5-11-24(31-27(34)20-12-14-32(2)15-13-20)26-29-18-25(30-26)22-16-21-9-6-7-10-23(21)28-17-22/h6-7,9-10,16-18,20,24H,3-5,8,11-15H2,1-2H3,(H,29,30)(H,31,34)/t24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells |
J Med Chem 52: 3453-6 (2009)
Article DOI: 10.1021/jm9004303
BindingDB Entry DOI: 10.7270/Q2Q24044 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309252
((S)-6-(4-fluoro-3-(4-(2-(4-fluorobenzyl)pyrrolidin...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@@]1(Cc2ccc(F)cc2)CCCN1 |r| Show InChI InChI=1S/C30H33F2N5O3/c1-19-20(2)27(38)35-34-26(19)17-22-6-9-25(32)24(16-22)28(39)36-12-14-37(15-13-36)29(40)30(10-3-11-33-30)18-21-4-7-23(31)8-5-21/h4-9,16,33H,3,10-15,17-18H2,1-2H3,(H,35,38)/t30-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309224
(6-(4-fluoro-3-(1-methyl-1,8-diazaspiro[4.5]decane-...)Show SMILES CN1CCCC11CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F Show InChI InChI=1S/C23H29FN4O2/c1-15-16(2)21(29)26-25-20(15)14-17-5-6-19(24)18(13-17)22(30)28-11-8-23(9-12-28)7-4-10-27(23)3/h5-6,13H,4,7-12,14H2,1-3H3,(H,26,29) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309227
(6-(4-fluoro-3-(1,7-diazaspiro[3.5]nonane-7-carbony...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCC2(CCN2)CC1 Show InChI InChI=1S/C21H25FN4O2/c1-13-14(2)19(27)25-24-18(13)12-15-3-4-17(22)16(11-15)20(28)26-9-6-21(7-10-26)5-8-23-21/h3-4,11,23H,5-10,12H2,1-2H3,(H,25,27) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309226
(6-(4-fluoro-3-(2,8-diazaspiro[4.5]decane-8-carbony...)Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCC2(CCNC2)CC1 Show InChI InChI=1S/C22H27FN4O2/c1-14-15(2)20(28)26-25-19(14)12-16-3-4-18(23)17(11-16)21(29)27-9-6-22(7-10-27)5-8-24-13-22/h3-4,11,24H,5-10,12-13H2,1-2H3,(H,26,28) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50352268
(CHEMBL1822467)Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1 Show InChI InChI=1S/C26H36N8O2/c1-31-21-10-4-3-9-20(21)28-23(31)22-29-25(36-30-22)33-17-15-32(16-18-33)24(35)27-19-26(11-5-6-12-26)34-13-7-2-8-14-34/h3-4,9-10H,2,5-8,11-19H2,1H3,(H,27,35) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 5283-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309231
(6-(3-(4-(1-(dimethylamino)cyclopropanecarbonyl)pip...)Show SMILES CN(C)C1(CC1)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F Show InChI InChI=1S/C24H30FN5O3/c1-15-16(2)21(31)27-26-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(7-8-24)28(3)4/h5-6,13H,7-12,14H2,1-4H3,(H,27,31) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50352268
(CHEMBL1822467)Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1 Show InChI InChI=1S/C26H36N8O2/c1-31-21-10-4-3-9-20(21)28-23(31)22-29-25(36-30-22)33-17-15-32(16-18-33)24(35)27-19-26(11-5-6-12-26)34-13-7-2-8-14-34/h3-4,9-10H,2,5-8,11-19H2,1H3,(H,27,35) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru... |
Bioorg Med Chem Lett 21: 5283-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50258578
((S)-N-(1-(5-(2-fluoroquinolin-3-yl)-1H-imidazol-2-...)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1F |r| Show InChI InChI=1S/C25H30FN5O2/c1-16(32)8-4-3-5-11-21(30-25(33)18-14-31(2)15-18)24-27-13-22(29-24)19-12-17-9-6-7-10-20(17)28-23(19)26/h6-7,9-10,12-13,18,21H,3-5,8,11,14-15H2,1-2H3,(H,27,29)(H,30,33)/t21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells |
J Med Chem 52: 3453-6 (2009)
Article DOI: 10.1021/jm9004303
BindingDB Entry DOI: 10.7270/Q2Q24044 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50258576
((S)-N-(1-(5-(isoquinolin-3-yl)-1H-imidazol-2-yl)-7...)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1cc2ccccc2cn1 |r| Show InChI InChI=1S/C27H35N5O2/c1-19(33)8-4-3-5-11-23(31-27(34)20-12-14-32(2)15-13-20)26-29-18-25(30-26)24-16-21-9-6-7-10-22(21)17-28-24/h6-7,9-10,16-18,20,23H,3-5,8,11-15H2,1-2H3,(H,29,30)(H,31,34)/t23-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells |
J Med Chem 52: 3453-6 (2009)
Article DOI: 10.1021/jm9004303
BindingDB Entry DOI: 10.7270/Q2Q24044 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50352269
(CHEMBL1822466)Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C27H35N7O2/c35-25(28-20-27(12-4-5-13-27)34-14-6-1-7-15-34)32-16-18-33(19-17-32)26-30-24(31-36-26)23-11-10-21-8-2-3-9-22(21)29-23/h2-3,8-11H,1,4-7,12-20H2,(H,28,35) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 5283-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50258369
((S)-1-methyl-N-(7-oxo-1-(5-(quinoxalin-2-yl)-1H-im...)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cnc2ccccc2n1 |r| Show InChI InChI=1S/C24H30N6O2/c1-16(31)8-4-3-5-11-20(29-24(32)17-14-30(2)15-17)23-26-13-22(28-23)21-12-25-18-9-6-7-10-19(18)27-21/h6-7,9-10,12-13,17,20H,3-5,8,11,14-15H2,1-2H3,(H,26,28)(H,29,32)/t20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells |
J Med Chem 52: 3453-6 (2009)
Article DOI: 10.1021/jm9004303
BindingDB Entry DOI: 10.7270/Q2Q24044 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309225
(6-(3-(1-ethyl-1,8-diazaspiro[4.5]decane-8-carbonyl...)Show SMILES CCN1CCCC11CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F Show InChI InChI=1S/C24H31FN4O2/c1-4-29-11-5-8-24(29)9-12-28(13-10-24)23(31)19-14-18(6-7-20(19)25)15-21-16(2)17(3)22(30)27-26-21/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,27,30) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50352270
(CHEMBL1822465)Show SMILES O=C(NCC1(CCCC1)N1CCOCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C26H33N7O3/c34-24(27-19-26(9-3-4-10-26)33-15-17-35-18-16-33)31-11-13-32(14-12-31)25-29-23(30-36-25)22-8-7-20-5-1-2-6-21(20)28-22/h1-2,5-8H,3-4,9-19H2,(H,27,34) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 5283-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50352269
(CHEMBL1822466)Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C27H35N7O2/c35-25(28-20-27(12-4-5-13-27)34-14-6-1-7-15-34)32-16-18-33(19-17-32)26-30-24(31-36-26)23-11-10-21-8-2-3-9-22(21)29-23/h2-3,8-11H,1,4-7,12-20H2,(H,28,35) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru... |
Bioorg Med Chem Lett 21: 5283-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50258539
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells |
J Med Chem 52: 3453-6 (2009)
Article DOI: 10.1021/jm9004303
BindingDB Entry DOI: 10.7270/Q2Q24044 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50309246
(6-(4-fluoro-3-(4-(2-methylpiperidine-2-carbonyl)pi...)Show SMILES Cc1c(Cc2ccc(F)c(c2)C(=O)N2CCN(CC2)C(=O)C2(C)CCCCN2)n[nH]c(=O)c1C Show InChI InChI=1S/C25H32FN5O3/c1-16-17(2)22(32)29-28-21(16)15-18-6-7-20(26)19(14-18)23(33)30-10-12-31(13-11-30)24(34)25(3)8-4-5-9-27-25/h6-7,14,27H,4-5,8-13,15H2,1-3H3,(H,29,32) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 |
Bioorg Med Chem Lett 20: 1100-5 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.087
BindingDB Entry DOI: 10.7270/Q2Z89CJ6 |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50258574
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C29H38N4O2/c1-3-25(34)11-5-4-6-12-26(32-29(35)22-15-17-33(2)18-16-22)28-30-20-27(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,26H,3-6,11-12,15-18H2,1-2H3,(H,30,31)(H,32,35)/t26-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells |
J Med Chem 52: 3453-6 (2009)
Article DOI: 10.1021/jm9004303
BindingDB Entry DOI: 10.7270/Q2Q24044 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50352296
(CHEMBL1822468)Show SMILES FC1(F)CCC(CC1)NC(=O)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C22H24F2N6O2/c23-22(24)9-7-16(8-10-22)25-20(31)29-11-13-30(14-12-29)21-27-19(28-32-21)18-6-5-15-3-1-2-4-17(15)26-18/h1-6,16H,7-14H2,(H,25,31) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 5283-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50352296
(CHEMBL1822468)Show SMILES FC1(F)CCC(CC1)NC(=O)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C22H24F2N6O2/c23-22(24)9-7-16(8-10-22)25-20(31)29-11-13-30(14-12-29)21-27-19(28-32-21)18-6-5-15-3-1-2-4-17(15)26-18/h1-6,16H,7-14H2,(H,25,31) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru... |
Bioorg Med Chem Lett 21: 5283-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50352271
(CHEMBL1822463)Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)C1CCN(CC1)C(=O)NCC1(CCCC1)N1CCOCC1 Show InChI InChI=1S/C26H35N7O3/c1-31-21-7-3-2-6-20(21)28-23(31)22-29-24(36-30-22)19-8-12-32(13-9-19)25(34)27-18-26(10-4-5-11-26)33-14-16-35-17-15-33/h2-3,6-7,19H,4-5,8-18H2,1H3,(H,27,34) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru... |
Bioorg Med Chem Lett 21: 5283-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50352270
(CHEMBL1822465)Show SMILES O=C(NCC1(CCCC1)N1CCOCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C26H33N7O3/c34-24(27-19-26(9-3-4-10-26)33-15-17-35-18-16-33)31-11-13-32(14-12-31)25-29-23(30-36-25)22-8-7-20-5-1-2-6-21(20)28-22/h1-2,5-8H,3-4,9-19H2,(H,27,34) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru... |
Bioorg Med Chem Lett 21: 5283-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35 |
More data for this
Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50352272
(CHEMBL1822447)Show SMILES CC(C)NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1 Show InChI InChI=1S/C26H34N6O2/c1-18(2)30-26(13-5-6-14-26)17-27-25(33)32-15-11-20(12-16-32)24-29-23(31-34-24)22-10-9-19-7-3-4-8-21(19)28-22/h3-4,7-10,18,20,30H,5-6,11-17H2,1-2H3,(H,27,33) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 5283-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35 |
More data for this
Ligand-Target Pair | |
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