Found 29 hits Enz. Inhib. hit(s) with all data for entry = 50000465 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 tankyrase-2
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) assessed as reduction in NAD+ consumption by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250878
(CHEMBL4074540)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccccc2[nH]c1=O |r,wU:20.25,wD:18.20,(23.76,-26.81,;22.43,-27.58,;22.43,-29.12,;21.1,-29.89,;19.76,-29.12,;19.76,-27.58,;21.1,-26.81,;21.1,-25.27,;22.34,-24.37,;21.87,-22.9,;20.33,-22.9,;19.85,-24.37,;18.38,-24.85,;18.06,-26.35,;16.6,-26.83,;15.46,-25.8,;15.78,-24.29,;17.24,-23.81,;23.81,-24.85,;24.5,-26.22,;25.88,-25.51,;25.18,-24.14,;27.34,-25.99,;27.81,-27.46,;27.05,-28.79,;27.81,-30.12,;29.35,-30.12,;30.12,-28.79,;29.35,-27.46,;29.83,-25.99,;28.58,-25.09,;28.58,-23.55,)| Show InChI InChI=1S/C23H18ClN7O/c24-16-5-1-3-7-19(16)31-21(28-29-22(31)18-9-10-25-13-26-18)14-11-15(12-14)30-20-8-4-2-6-17(20)27-23(30)32/h1-10,13-15H,11-12H2,(H,27,32)/t14-,15- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) assessed as reduction in NAD+ consumption by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) expressed in HEK293 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 24 hrs by luc... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human 6xHis-tagged TNKS1 ART domain (1030 to 1317 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ a... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human 6xHis-tagged TNKS1 ART domain (1030 to 1317 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ a... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) transfected in human SW480 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 48 hrs... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250876
(CHEMBL4102763)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1CC[C@@H](CC1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:21.27,wD:18.20,(22.84,-14.09,;21.51,-14.87,;21.51,-16.4,;20.17,-17.18,;18.84,-16.4,;18.84,-14.87,;20.17,-14.09,;20.17,-12.09,;21.42,-11.18,;20.95,-9.72,;19.4,-9.72,;18.93,-11.18,;17.46,-11.67,;17.14,-13.17,;15.68,-13.64,;14.53,-12.62,;14.85,-11.11,;16.32,-10.63,;22.88,-11.67,;23.21,-13.17,;24.67,-13.64,;25.82,-12.62,;25.5,-11.11,;24.03,-10.63,;27.28,-13.09,;27.76,-14.55,;26.98,-15.89,;27.76,-17.22,;29.3,-17.22,;30.07,-15.89,;29.3,-14.55,;29.78,-13.09,;28.53,-12.18,;28.53,-10.65,;30.07,-18.57,;30.84,-19.91,)| Show InChI InChI=1S/C26H21ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-5,10-13,15,17-18H,6-9H2,(H,31,36)/t17-,18- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) expressed in HEK293 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 24 hrs by luc... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250878
(CHEMBL4074540)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccccc2[nH]c1=O |r,wU:20.25,wD:18.20,(23.76,-26.81,;22.43,-27.58,;22.43,-29.12,;21.1,-29.89,;19.76,-29.12,;19.76,-27.58,;21.1,-26.81,;21.1,-25.27,;22.34,-24.37,;21.87,-22.9,;20.33,-22.9,;19.85,-24.37,;18.38,-24.85,;18.06,-26.35,;16.6,-26.83,;15.46,-25.8,;15.78,-24.29,;17.24,-23.81,;23.81,-24.85,;24.5,-26.22,;25.88,-25.51,;25.18,-24.14,;27.34,-25.99,;27.81,-27.46,;27.05,-28.79,;27.81,-30.12,;29.35,-30.12,;30.12,-28.79,;29.35,-27.46,;29.83,-25.99,;28.58,-25.09,;28.58,-23.55,)| Show InChI InChI=1S/C23H18ClN7O/c24-16-5-1-3-7-19(16)31-21(28-29-22(31)18-9-10-25-13-26-18)14-11-15(12-14)30-20-8-4-2-6-17(20)27-23(30)32/h1-10,13-15H,11-12H2,(H,27,32)/t14-,15- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) expressed in HEK293 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 24 hrs by luc... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250876
(CHEMBL4102763)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1CC[C@@H](CC1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:21.27,wD:18.20,(22.84,-14.09,;21.51,-14.87,;21.51,-16.4,;20.17,-17.18,;18.84,-16.4,;18.84,-14.87,;20.17,-14.09,;20.17,-12.09,;21.42,-11.18,;20.95,-9.72,;19.4,-9.72,;18.93,-11.18,;17.46,-11.67,;17.14,-13.17,;15.68,-13.64,;14.53,-12.62,;14.85,-11.11,;16.32,-10.63,;22.88,-11.67,;23.21,-13.17,;24.67,-13.64,;25.82,-12.62,;25.5,-11.11,;24.03,-10.63,;27.28,-13.09,;27.76,-14.55,;26.98,-15.89,;27.76,-17.22,;29.3,-17.22,;30.07,-15.89,;29.3,-14.55,;29.78,-13.09,;28.53,-12.18,;28.53,-10.65,;30.07,-18.57,;30.84,-19.91,)| Show InChI InChI=1S/C26H21ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-5,10-13,15,17-18H,6-9H2,(H,31,36)/t17-,18- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) assessed as reduction in NAD+ consumption by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250879
(CHEMBL4064869)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)-c1ccc(cc1)-n1c2ccc(cc2[nH]c1=O)C#N |(25.56,-15.85,;24.02,-16.05,;23.44,-17.48,;21.9,-17.68,;20.97,-16.43,;21.57,-15.02,;23.09,-14.83,;23.69,-13.41,;25.18,-13,;25.24,-11.47,;23.79,-10.94,;22.84,-12.13,;21.3,-12.13,;20.53,-13.46,;18.98,-13.46,;18.21,-12.13,;18.98,-10.8,;20.53,-10.8,;26.43,-13.89,;26.28,-15.43,;27.54,-16.32,;28.94,-15.68,;29.08,-14.14,;27.83,-13.24,;30.18,-16.57,;30.27,-18.1,;29.18,-19.2,;29.57,-20.66,;31.07,-21.07,;32.15,-19.99,;31.75,-18.5,;32.58,-17.2,;31.62,-16.02,;32.03,-14.53,;31.48,-22.56,;31.89,-24.06,)| Show InChI InChI=1S/C26H15ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-13,15H,(H,31,36) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) assessed as reduction in NAD+ consumption by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250878
(CHEMBL4074540)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccccc2[nH]c1=O |r,wU:20.25,wD:18.20,(23.76,-26.81,;22.43,-27.58,;22.43,-29.12,;21.1,-29.89,;19.76,-29.12,;19.76,-27.58,;21.1,-26.81,;21.1,-25.27,;22.34,-24.37,;21.87,-22.9,;20.33,-22.9,;19.85,-24.37,;18.38,-24.85,;18.06,-26.35,;16.6,-26.83,;15.46,-25.8,;15.78,-24.29,;17.24,-23.81,;23.81,-24.85,;24.5,-26.22,;25.88,-25.51,;25.18,-24.14,;27.34,-25.99,;27.81,-27.46,;27.05,-28.79,;27.81,-30.12,;29.35,-30.12,;30.12,-28.79,;29.35,-27.46,;29.83,-25.99,;28.58,-25.09,;28.58,-23.55,)| Show InChI InChI=1S/C23H18ClN7O/c24-16-5-1-3-7-19(16)31-21(28-29-22(31)18-9-10-25-13-26-18)14-11-15(12-14)30-20-8-4-2-6-17(20)27-23(30)32/h1-10,13-15H,11-12H2,(H,27,32)/t14-,15- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 410 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) transfected in human SW480 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 48 hrs... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250877
(CHEMBL4084811)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1CC[C@@H](CC1)n1c2ccccc2[nH]c1=O |r,wU:21.27,wD:18.20,(20.48,-13.16,;19.15,-13.93,;19.15,-15.47,;17.81,-16.25,;16.48,-15.47,;16.48,-13.93,;17.81,-13.16,;17.81,-11.16,;19.06,-10.25,;18.59,-8.79,;17.04,-8.79,;16.57,-10.25,;15.1,-10.73,;14.78,-12.23,;13.32,-12.71,;12.17,-11.68,;12.49,-10.18,;13.96,-9.69,;20.52,-10.73,;20.85,-12.23,;22.31,-12.71,;23.46,-11.68,;23.14,-10.18,;21.67,-9.69,;24.92,-12.15,;25.4,-13.62,;24.62,-14.96,;25.4,-16.29,;26.93,-16.29,;27.71,-14.96,;26.93,-13.62,;27.42,-12.15,;26.17,-11.25,;26.17,-9.71,)| Show InChI InChI=1S/C25H22ClN7O/c26-18-5-1-3-7-21(18)33-23(30-31-24(33)20-13-14-27-15-28-20)16-9-11-17(12-10-16)32-22-8-4-2-6-19(22)29-25(32)34/h1-8,13-17H,9-12H2,(H,29,34)/t16-,17- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 430 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) assessed as reduction in NAD+ consumption by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250877
(CHEMBL4084811)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1CC[C@@H](CC1)n1c2ccccc2[nH]c1=O |r,wU:21.27,wD:18.20,(20.48,-13.16,;19.15,-13.93,;19.15,-15.47,;17.81,-16.25,;16.48,-15.47,;16.48,-13.93,;17.81,-13.16,;17.81,-11.16,;19.06,-10.25,;18.59,-8.79,;17.04,-8.79,;16.57,-10.25,;15.1,-10.73,;14.78,-12.23,;13.32,-12.71,;12.17,-11.68,;12.49,-10.18,;13.96,-9.69,;20.52,-10.73,;20.85,-12.23,;22.31,-12.71,;23.46,-11.68,;23.14,-10.18,;21.67,-9.69,;24.92,-12.15,;25.4,-13.62,;24.62,-14.96,;25.4,-16.29,;26.93,-16.29,;27.71,-14.96,;26.93,-13.62,;27.42,-12.15,;26.17,-11.25,;26.17,-9.71,)| Show InChI InChI=1S/C25H22ClN7O/c26-18-5-1-3-7-21(18)33-23(30-31-24(33)20-13-14-27-15-28-20)16-9-11-17(12-10-16)32-22-8-4-2-6-19(22)29-25(32)34/h1-8,13-17H,9-12H2,(H,29,34)/t16-,17- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.06E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) expressed in HEK293 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 24 hrs by luc... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 30 mins by LC-MS/MS analysis |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250876
(CHEMBL4102763)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1CC[C@@H](CC1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:21.27,wD:18.20,(22.84,-14.09,;21.51,-14.87,;21.51,-16.4,;20.17,-17.18,;18.84,-16.4,;18.84,-14.87,;20.17,-14.09,;20.17,-12.09,;21.42,-11.18,;20.95,-9.72,;19.4,-9.72,;18.93,-11.18,;17.46,-11.67,;17.14,-13.17,;15.68,-13.64,;14.53,-12.62,;14.85,-11.11,;16.32,-10.63,;22.88,-11.67,;23.21,-13.17,;24.67,-13.64,;25.82,-12.62,;25.5,-11.11,;24.03,-10.63,;27.28,-13.09,;27.76,-14.55,;26.98,-15.89,;27.76,-17.22,;29.3,-17.22,;30.07,-15.89,;29.3,-14.55,;29.78,-13.09,;28.53,-12.18,;28.53,-10.65,;30.07,-18.57,;30.84,-19.91,)| Show InChI InChI=1S/C26H21ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-5,10-13,15,17-18H,6-9H2,(H,31,36)/t17-,18- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.49E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) transfected in human SW480 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 48 hrs... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250877
(CHEMBL4084811)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1CC[C@@H](CC1)n1c2ccccc2[nH]c1=O |r,wU:21.27,wD:18.20,(20.48,-13.16,;19.15,-13.93,;19.15,-15.47,;17.81,-16.25,;16.48,-15.47,;16.48,-13.93,;17.81,-13.16,;17.81,-11.16,;19.06,-10.25,;18.59,-8.79,;17.04,-8.79,;16.57,-10.25,;15.1,-10.73,;14.78,-12.23,;13.32,-12.71,;12.17,-11.68,;12.49,-10.18,;13.96,-9.69,;20.52,-10.73,;20.85,-12.23,;22.31,-12.71,;23.46,-11.68,;23.14,-10.18,;21.67,-9.69,;24.92,-12.15,;25.4,-13.62,;24.62,-14.96,;25.4,-16.29,;26.93,-16.29,;27.71,-14.96,;26.93,-13.62,;27.42,-12.15,;26.17,-11.25,;26.17,-9.71,)| Show InChI InChI=1S/C25H22ClN7O/c26-18-5-1-3-7-21(18)33-23(30-31-24(33)20-13-14-27-15-28-20)16-9-11-17(12-10-16)32-22-8-4-2-6-19(22)29-25(32)34/h1-8,13-17H,9-12H2,(H,29,34)/t16-,17- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) transfected in human SW480 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 48 hrs... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Protein mono-ADP-ribosyltransferase PARP14
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human PARP14 using NAD+ as substrate by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Protein mono-ADP-ribosyltransferase PARP10
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human PARP10 using NAD+ as substrate by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Protein mono-ADP-ribosyltransferase PARP16
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human PARP16 using NAD+ as substrate by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Protein mono-ADP-ribosyltransferase PARP15
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human PARP15 using NAD+ as substrate by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250879
(CHEMBL4064869)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)-c1ccc(cc1)-n1c2ccc(cc2[nH]c1=O)C#N |(25.56,-15.85,;24.02,-16.05,;23.44,-17.48,;21.9,-17.68,;20.97,-16.43,;21.57,-15.02,;23.09,-14.83,;23.69,-13.41,;25.18,-13,;25.24,-11.47,;23.79,-10.94,;22.84,-12.13,;21.3,-12.13,;20.53,-13.46,;18.98,-13.46,;18.21,-12.13,;18.98,-10.8,;20.53,-10.8,;26.43,-13.89,;26.28,-15.43,;27.54,-16.32,;28.94,-15.68,;29.08,-14.14,;27.83,-13.24,;30.18,-16.57,;30.27,-18.1,;29.18,-19.2,;29.57,-20.66,;31.07,-21.07,;32.15,-19.99,;31.75,-18.5,;32.58,-17.2,;31.62,-16.02,;32.03,-14.53,;31.48,-22.56,;31.89,-24.06,)| Show InChI InChI=1S/C26H15ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-13,15H,(H,31,36) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) expressed in HEK293 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 24 hrs by luc... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Protein mono-ADP-ribosyltransferase PARP12
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human PARP12 using NAD+ as substrate by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.19E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 30 mins by LC-MS/MS analysis |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 30 mins by LC-MS/MS analysis |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 30 mins by LC-MS/MS analysis |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Protein mono-ADP-ribosyltransferase PARP3
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human PARP3 using NAD+ as substrate by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Protein mono-ADP-ribosyltransferase PARP4
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human PARP4 using NAD+ as substrate by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli using NAD+ as substrate after 10 mins by fluorescence assay |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Leibniz-Forschungsinstitut f�r Molekulare Pharmakologie (FMP)
Curated by ChEMBL
| Assay Description
Inhibition of human GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cell expression system using NAD+ as substrate after 4... |
J Med Chem 60: 10013-10025 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00883
BindingDB Entry DOI: 10.7270/Q2CJ8GXG |
More data for this
Ligand-Target Pair | |
Search and Browse
