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Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'gueritz' and Initial = 'l'   
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
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221982
PNG
(US9303035, 6)
Show SMILES Cn1c2c3[C@@H](O[C@@H](CO)Cn3c(-c3cccc(F)c3)c2c(=O)n(C)c1=O)c1ccc(Cl)o1
Show InChI InChI=1S/C22H19ClFN3O5/c1-25-18-16(21(29)26(2)22(25)30)17(11-4-3-5-12(24)8-11)27-9-13(10-28)31-20(19(18)27)14-6-7-15(23)32-14/h3-8,13,20,28H,9-10H2,1-2H3/t13-,20+/m1/s1
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.0500n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221986
PNG
(US9303035, 8.0a)
Show SMILES Cn1c2c3[C@H](O[C@@H](CO)Cn3c(-c3cccc(Cl)c3)c2c(=O)n(C)c1=O)c1nc(Cl)cs1
Show InChI InChI=1S/C21H18Cl2N4O4S/c1-25-16-14(20(29)26(2)21(25)30)15(10-4-3-5-11(22)6-10)27-7-12(8-28)31-18(17(16)27)19-24-13(23)9-32-19/h3-6,9,12,18,28H,7-8H2,1-2H3/t12-,18+/m1/s1
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.0700n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221984
PNG
(US9303035, 7.0a)
Show SMILES Cc1csc(n1)-c1n2CC(CO)OC(c3ccc(Cl)o3)c2c2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1/C20H19ClN4O5S/c1-9-8-31-18(22-9)15-13-14(23(2)20(28)24(3)19(13)27)16-17(11-4-5-12(21)30-11)29-10(7-26)6-25(15)16/h4-5,8,10,17,26H,6-7H2,1-3H3
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.0900n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221987
PNG
(US9303035, 8.1a)
Show SMILES Cn1c2c3[C@@H](O[C@@H](CO)Cn3c(-c3cccc(Cl)c3)c2c(=O)n(C)c1=O)c1ccc(Cl)o1
Show InChI InChI=1S/C22H19Cl2N3O5/c1-25-18-16(21(29)26(2)22(25)30)17(11-4-3-5-12(23)8-11)27-9-13(10-28)31-20(19(18)27)14-6-7-15(24)32-14/h3-8,13,20,28H,9-10H2,1-2H3/t13-,20+/m1/s1
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.120n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221992
PNG
(US9303035, 12.2)
Show SMILES COCC1Cn2c(C(O1)c1ccc(Cl)o1)c1n(C)c(=O)n(C)c(=O)c1c2-c1cccc(Cl)c1
Show InChI InChI=1/C23H21Cl2N3O5/c1-26-19-17(22(29)27(2)23(26)30)18(12-5-4-6-13(24)9-12)28-10-14(11-31-3)32-21(20(19)28)15-7-8-16(25)33-15/h4-9,14,21H,10-11H2,1-3H3
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.240n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221983
PNG
(US9303035, 6.1)
Show SMILES Cn1c2c3[C@@H](O[C@@H](CO)Cn3c(-c3cccc(c3)C#N)c2c(=O)n(C)c1=O)c1ccc(Cl)o1
Show InChI InChI=1S/C23H19ClN4O5/c1-26-19-17(22(30)27(2)23(26)31)18(13-5-3-4-12(8-13)9-25)28-10-14(11-29)32-21(20(19)28)15-6-7-16(24)33-15/h3-8,14,21,29H,10-11H2,1-2H3/t14-,21+/m1/s1
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.240n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221989
PNG
(US9303035, 11a)
Show SMILES Cn1c2c3[C@@H](N[C@@H](CO)Cn3c(-c3ccccc3)c2c(=O)n(C)c1=O)c1ccc(Cl)o1
Show InChI InChI=1S/C22H21ClN4O4/c1-25-19-16(21(29)26(2)22(25)30)18(12-6-4-3-5-7-12)27-10-13(11-28)24-17(20(19)27)14-8-9-15(23)31-14/h3-9,13,17,24,28H,10-11H2,1-2H3/t13-,17+/m1/s1
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.310n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221993
PNG
(US9303035, 12.4)
Show SMILES CN(C)CC1Cn2c(C(O1)c1ccc(Cl)o1)c1n(C)c(=O)n(C)c(=O)c1c2-c1cccc(Cl)c1
Show InChI InChI=1/C24H24Cl2N4O4/c1-27(2)11-15-12-30-19(13-6-5-7-14(25)10-13)18-20(28(3)24(32)29(4)23(18)31)21(30)22(33-15)16-8-9-17(26)34-16/h5-10,15,22H,11-12H2,1-4H3
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.540n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221967
PNG
(US9303035, 2.9)
Show SMILES Cn1c2c3C(NCCn3c(-c3cccc(c3)C#N)c2c(=O)n(C)c1=O)c1ccc(Cl)o1
Show InChI InChI=1/C22H18ClN5O3/c1-26-19-16(21(29)27(2)22(26)30)18(13-5-3-4-12(10-13)11-24)28-9-8-25-17(20(19)28)14-6-7-15(23)31-14/h3-7,10,17,25H,8-9H2,1-2H3
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.590n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221990
PNG
(US9303035, 12)
Show SMILES CC1Cn2c(C(O1)c1nc(C)cs1)c1n(C)c(=O)n(C)c(=O)c1c2-c1ccccc1
Show InChI InChI=1/C22H22N4O3S/c1-12-11-30-20(23-12)19-18-17-15(21(27)25(4)22(28)24(17)3)16(14-8-6-5-7-9-14)26(18)10-13(2)29-19/h5-9,11,13,19H,10H2,1-4H3
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221985
PNG
(US9303035, 7.1a)
Show SMILES Cn1c2c3[C@H](O[C@H](CO)Cn3c(-c3nc(CO)cs3)c2c(=O)n(C)c1=O)c1ccc(Cl)o1
Show InChI InChI=1S/C20H19ClN4O6S/c1-23-14-13(19(28)24(2)20(23)29)15(18-22-9(6-26)8-32-18)25-5-10(7-27)30-17(16(14)25)11-3-4-12(21)31-11/h3-4,8,10,17,26-27H,5-7H2,1-2H3/t10-,17+/m0/s1
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.610n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221994
PNG
(US9303035, 12.5)
Show SMILES Cn1c2c3C(OC(C)(C)Cn3c(-c3ccccc3)c2c(=O)n(C)c1=O)c1ccc(Cl)o1
Show InChI InChI=1/C23H22ClN3O4/c1-23(2)12-27-17(13-8-6-5-7-9-13)16-18(25(3)22(29)26(4)21(16)28)19(27)20(31-23)14-10-11-15(24)30-14/h5-11,20H,12H2,1-4H3
UniProtKB/TrEMBL

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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.620n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221970
PNG
(US9303035, 3.2)
Show SMILES Cc1csc(n1)C1NCCn2c1c1n(C)c(=O)n(C)c(=O)c1c2-c1cccc(Cl)c1
Show InChI InChI=1/C21H20ClN5O2S/c1-11-10-30-19(24-11)15-18-17-14(20(28)26(3)21(29)25(17)2)16(27(18)8-7-23-15)12-5-4-6-13(22)9-12/h4-6,9-10,15,23H,7-8H2,1-3H3
UniProtKB/TrEMBL

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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.640n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221969
PNG
(US9303035, 3.1)
Show SMILES Cn1c2c3C(NCCn3c(-c3cccc(Cl)c3)c2c(=O)n(C)c1=O)c1ccc(Cl)o1
Show InChI InChI=1/C21H18Cl2N4O3/c1-25-18-15(20(28)26(2)21(25)29)17(11-4-3-5-12(22)10-11)27-9-8-24-16(19(18)27)13-6-7-14(23)30-13/h3-7,10,16,24H,8-9H2,1-2H3
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.700n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221952
PNG
(US9303035, 1.2)
Show SMILES Cn1c2c3C(NCCn3c(-c3ccccc3)c2c(=O)n(C)c1=O)c1ccco1
Show InChI InChI=1/C21H20N4O3/c1-23-18-15(20(26)24(2)21(23)27)17(13-7-4-3-5-8-13)25-11-10-22-16(19(18)25)14-9-6-12-28-14/h3-9,12,16,22H,10-11H2,1-2H3
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.58n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221958
PNG
(US9303035, 1.26)
Show SMILES Cc1csc(n1)-c1n2CCNC(c3ccc(Cl)o3)c2c2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1/C19H18ClN5O3S/c1-9-8-29-17(22-9)15-12-14(23(2)19(27)24(3)18(12)26)16-13(21-6-7-25(15)16)10-4-5-11(20)28-10/h4-5,8,13,21H,6-7H2,1-3H3
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.90n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221996
PNG
(US9303035, 14)
Show SMILES Cn1c2c3C(COC(CO)Cn3c(-c3cccc(c3)C#N)c2c(=O)n(C)c1=O)c1nc(Cl)cs1
Show InChI InChI=1/C23H20ClN5O4S/c1-27-20-17(22(31)28(2)23(27)32)18(13-5-3-4-12(6-13)7-25)29-8-14(9-30)33-10-15(19(20)29)21-26-16(24)11-34-21/h3-6,11,14-15,30H,8-10H2,1-2H3
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.96n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221978
PNG
(US9303035, 4.1 | US9303035, 4.3)
Show SMILES Cc1ccc(o1)C1OCCn2c1c1n(C)c(=O)n(C)c(=O)c1c2-c1ccccc1
Show InChI InChI=1/C22H21N3O4/c1-13-9-10-15(29-13)20-19-18-16(21(26)24(3)22(27)23(18)2)17(25(19)11-12-28-20)14-7-5-4-6-8-14/h4-10,20H,11-12H2,1-3H3
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 3.16n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221981
PNG
(US9303035, 5.1)
Show SMILES C[C@@H]1COC(c2nc(C)cs2)c2n1c(-c1ccccc1)c1c2n(C)c(=O)n(C)c1=O
Show InChI InChI=1S/C22H22N4O3S/c1-12-11-30-20(23-12)19-18-17-15(21(27)25(4)22(28)24(17)3)16(14-8-6-5-7-9-14)26(18)13(2)10-29-19/h5-9,11,13,19H,10H2,1-4H3/t13-,19?/m1/s1
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 3.24n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221995
PNG
(US9303035, 13)
Show SMILES Cn1c2c3C(COCCn3c(-c3ccccc3)c2c(=O)n(C)c1=O)c1nc(Cl)cs1
Show InChI InChI=1/C21H19ClN4O3S/c1-24-18-15(20(27)25(2)21(24)28)16(12-6-4-3-5-7-12)26-8-9-29-10-13(17(18)26)19-23-14(22)11-30-19/h3-7,11,13H,8-10H2,1-2H3
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 3.53n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221978
PNG
(US9303035, 4.1 | US9303035, 4.3)
Show SMILES Cc1ccc(o1)C1OCCn2c1c1n(C)c(=O)n(C)c(=O)c1c2-c1ccccc1
Show InChI InChI=1/C22H21N3O4/c1-13-9-10-15(29-13)20-19-18-16(21(26)24(3)22(27)23(18)2)17(25(19)11-12-28-20)14-7-5-4-6-8-14/h4-10,20H,11-12H2,1-3H3
UniProtKB/TrEMBL

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UniChem
US Patent
n/an/a 4.23n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221934
PNG
(US9303035, 1.1)
Show SMILES Cc1ccc(o1)C1NCCn2c1c1n(C)c(=O)n(C)c(=O)c1c2-c1ccccc1
Show InChI InChI=1/C22H22N4O3/c1-13-9-10-15(29-13)17-20-19-16(21(27)25(3)22(28)24(19)2)18(26(20)12-11-23-17)14-7-5-4-6-8-14/h4-10,17,23H,11-12H2,1-3H3
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n/an/a 4.64n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221941
PNG
(US9303035, 1.9 | US9303035, 2.4)
Show SMILES Cn1c2c3C(NCCn3c(-c3ccccc3)c2c(=O)n(C)c1=O)c1nc(cs1)C(F)(F)F
Show InChI InChI=1/C21H18F3N5O2S/c1-27-16-13(19(30)28(2)20(27)31)15(11-6-4-3-5-7-11)29-9-8-25-14(17(16)29)18-26-12(10-32-18)21(22,23)24/h3-7,10,14,25H,8-9H2,1-2H3
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n/an/a 4.98n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221991
PNG
(US9303035, 12.1)
Show SMILES CC1Cn2c(C(O1)c1ccc(Cl)o1)c1n(C)c(=O)n(C)c(=O)c1c2-c1cccc(C)c1
Show InChI InChI=1/C23H22ClN3O4/c1-12-6-5-7-14(10-12)18-17-19(25(3)23(29)26(4)22(17)28)20-21(15-8-9-16(24)31-15)30-13(2)11-27(18)20/h5-10,13,21H,11H2,1-4H3
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n/an/a 5.07n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221939
PNG
(US9303035, 1.7)
Show SMILES Cn1c2c3C(NCCn3c(-c3ccccc3)c2c(=O)n(C)c1=O)c1nccs1
Show InChI InChI=1/C20H19N5O2S/c1-23-16-13(19(26)24(2)20(23)27)15(12-6-4-3-5-7-12)25-10-8-21-14(17(16)25)18-22-9-11-28-18/h3-7,9,11,14,21H,8,10H2,1-2H3
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n/an/a 5.42n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221941
PNG
(US9303035, 1.9 | US9303035, 2.4)
Show SMILES Cn1c2c3C(NCCn3c(-c3ccccc3)c2c(=O)n(C)c1=O)c1nc(cs1)C(F)(F)F
Show InChI InChI=1/C21H18F3N5O2S/c1-27-16-13(19(30)28(2)20(27)31)15(11-6-4-3-5-7-11)29-9-8-25-14(17(16)29)18-26-12(10-32-18)21(22,23)24/h3-7,10,14,25H,8-9H2,1-2H3
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n/an/a 6.31n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221942
PNG
(US9303035, 1.10)
Show SMILES CCc1ccc(o1)C1NCCn2c1c1n(C)c(=O)n(C)c(=O)c1c2-c1ccccc1
Show InChI InChI=1/C23H24N4O3/c1-4-15-10-11-16(30-15)18-21-20-17(22(28)26(3)23(29)25(20)2)19(27(21)13-12-24-18)14-8-6-5-7-9-14/h5-11,18,24H,4,12-13H2,1-3H3
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n/an/a 6.37n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221964
PNG
(US9303035, 2.6)
Show SMILES Cn1c2c3C(NCCn3c(-c3ccccc3)c2c(=O)n(C)c1=O)C1CCCCC1
Show InChI InChI=1/C23H28N4O2/c1-25-20-17(22(28)26(2)23(25)29)19(16-11-7-4-8-12-16)27-14-13-24-18(21(20)27)15-9-5-3-6-10-15/h4,7-8,11-12,15,18,24H,3,5-6,9-10,13-14H2,1-2H3
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n/an/a 7.62n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221988
PNG
(US9303035, 9b)
Show SMILES Cn1c2c3C(OC(CO)Cn3c(-c3cccc(c3)C#N)c2c(=O)n(C)c1=O)c1nc(Cl)cs1
Show InChI InChI=1/C22H18ClN5O4S/c1-26-17-15(21(30)27(2)22(26)31)16(12-5-3-4-11(6-12)7-24)28-8-13(9-29)32-19(18(17)28)20-25-14(23)10-33-20/h3-6,10,13,19,29H,8-9H2,1-2H3
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n/an/a 8.06n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221974
PNG
(US9303035, 3.6)
Show SMILES Cc1cc(C)cc(c1)-c1n2CCNC(c3ccc(Cl)o3)c2c2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1/C23H23ClN4O3/c1-12-9-13(2)11-14(10-12)19-17-20(26(3)23(30)27(4)22(17)29)21-18(25-7-8-28(19)21)15-5-6-16(24)31-15/h5-6,9-11,18,25H,7-8H2,1-4H3
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n/an/a 8.26n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221944
PNG
(US9303035, 1.12)
Show SMILES Cn1ccc(n1)C1NCCn2c1c1n(C)c(=O)n(C)c(=O)c1c2-c1ccccc1
Show InChI InChI=1/C21H22N6O2/c1-24-11-9-14(23-24)16-19-18-15(20(28)26(3)21(29)25(18)2)17(27(19)12-10-22-16)13-7-5-4-6-8-13/h4-9,11,16,22H,10,12H2,1-3H3
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n/an/a 10.8n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221946
PNG
(US9303035, 1.14)
Show SMILES Cn1c2c3C(NCCn3c(-c3ccccc3)c2c(=O)n(C)c1=O)c1cccc(F)c1F
Show InChI InChI=1/C23H20F2N4O2/c1-27-20-16(22(30)28(2)23(27)31)19(13-7-4-3-5-8-13)29-12-11-26-18(21(20)29)14-9-6-10-15(24)17(14)25/h3-10,18,26H,11-12H2,1-2H3
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n/an/a 11.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221949
PNG
(US9303035, 1.17)
Show SMILES Cn1c2c3C(NCCn3c(-c3ccccc3)c2c(=O)n(C)c1=O)C1CCC=CC1 |c:30|
Show InChI InChI=1/C23H26N4O2/c1-25-20-17(22(28)26(2)23(25)29)19(16-11-7-4-8-12-16)27-14-13-24-18(21(20)27)15-9-5-3-6-10-15/h3-5,7-8,11-12,15,18,24H,6,9-10,13-14H2,1-2H3
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n/an/a 18.1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305679
PNG
((R)-methyl 2-(5-(4-(aminomethyl)phenyl)-2-methylfu...)
Show SMILES COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(oc1C)-c1ccc(CN)cc1 |r|
Show InChI InChI=1S/C24H24N4O4/c1-14-17(11-21(32-14)16-9-7-15(13-25)8-10-16)23(29)28-20(24(30)31-2)12-22-26-18-5-3-4-6-19(18)27-22/h3-11,20H,12-13,25H2,1-2H3,(H,26,27)(H,28,29)/t20-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221955
PNG
(US9303035, 1.23)
Show SMILES Cn1c2c3C(NCCn3c(-c3ccccc3)c2c(=O)n(C)c1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C23H21ClN4O2/c1-26-20-17(22(29)27(2)23(26)30)19(15-6-4-3-5-7-15)28-13-12-25-18(21(20)28)14-8-10-16(24)11-9-14/h3-11,18,25H,12-13H2,1-2H3
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n/an/a 29.9n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221979
PNG
(US9303035, 4.2)
Show SMILES Cn1c2c3[C@H](O[C@H](CO)Cn3c(-c3cccc(c3)C#N)c2c(=O)n(C)c1=O)c1nc(Cl)cs1 |r|
Show InChI InChI=1/C22H18ClN5O4S/c1-26-17-15(21(30)27(2)22(26)31)16(12-5-3-4-11(6-12)7-24)28-8-13(9-29)32-19(18(17)28)20-25-14(23)10-33-20/h3-6,10,13,19,29H,8-9H2,1-2H3/t13-,19-/s2
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n/an/a>30n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
cystic fibrosis transmembrane conductance regulator protein (CFTR)


(Cricetulus griseus (Chinese hamster))
BDBM221935
PNG
(US9303035, 1.3)
Show SMILES Cc1ccc(o1)[C@H]1NCCn2c1c1n(C)c(=O)n(C)c(=O)c1c2-c1ccccc1 |r|
Show InChI InChI=1/C22H22N4O3/c1-13-9-10-15(29-13)17-20-19-16(21(27)25(3)22(28)24(19)2)18(26(20)12-11-23-17)14-7-5-4-6-8-14/h4-10,17,23H,11-12H2,1-3H3/t17-/s2
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Novartis AG

US Patent


Assay Description
CFTR activity can be quantified by electrophysiology methods, using the whole-cell configuration of the patch clamp technique (Hamill O, Marty A, Neh...


US Patent US9303035 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ8Z7R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305675
PNG
((R)-3-(1H-benzo[d]imidazol-2-yl)-2-(5-(4-methoxyph...)
Show SMILES COc1ccc(cc1)-c1cc(C(=O)N[C@H](Cc2nc3ccccc3[nH]2)C(O)=O)c(C)o1 |r|
Show InChI InChI=1S/C23H21N3O5/c1-13-16(11-20(31-13)14-7-9-15(30-2)10-8-14)22(27)26-19(23(28)29)12-21-24-17-5-3-4-6-18(17)25-21/h3-11,19H,12H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t19-/m1/s1
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Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305678
PNG
((R)-methyl 3-(1H-benzo[d]imidazol-2-yl)-2-(5-(4-cy...)
Show SMILES COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(oc1C)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H20N4O4/c1-14-17(11-21(32-14)16-9-7-15(13-25)8-10-16)23(29)28-20(24(30)31-2)12-22-26-18-5-3-4-6-19(18)27-22/h3-11,20H,12H2,1-2H3,(H,26,27)(H,28,29)/t20-/m1/s1
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Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305680
PNG
((R)-methyl 3-(1H-benzo[d]imidazol-2-yl)-2-(1-methy...)
Show SMILES COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(nn1C)-c1ccccc1 |r|
Show InChI InChI=1S/C22H21N5O3/c1-27-19(12-17(26-27)14-8-4-3-5-9-14)21(28)25-18(22(29)30-2)13-20-23-15-10-6-7-11-16(15)24-20/h3-12,18H,13H2,1-2H3,(H,23,24)(H,25,28)/t18-/m1/s1
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Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305677
PNG
((R)-methyl 3-(1H-benzo[d]imidazol-2-yl)-2-(2-methy...)
Show SMILES COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(oc1C)-c1ccc(C)cc1 |r|
Show InChI InChI=1S/C24H23N3O4/c1-14-8-10-16(11-9-14)21-12-17(15(2)31-21)23(28)27-20(24(29)30-3)13-22-25-18-6-4-5-7-19(18)26-22/h4-12,20H,13H2,1-3H3,(H,25,26)(H,27,28)/t20-/m1/s1
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Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305673
PNG
((R)-2-(benzo[b]thiophene-2-carboxamido)-3-(1H-benz...)
Show SMILES OC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc2ccccc2s1 |r|
Show InChI InChI=1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
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n/an/a 830n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305681
PNG
((R)-2-(5-(4-methoxyphenyl)-2-methylfuran-3-carboxa...)
Show SMILES COc1ccc(cc1)-c1cc(C(=O)N[C@H](Cc2ccc3ccccc3c2)C(O)=O)c(C)o1 |r|
Show InChI InChI=1S/C26H23NO5/c1-16-22(15-24(32-16)19-9-11-21(31-2)12-10-19)25(28)27-23(26(29)30)14-17-7-8-18-5-3-4-6-20(18)13-17/h3-13,15,23H,14H2,1-2H3,(H,27,28)(H,29,30)/t23-/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305682
PNG
((2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylam...)
Show SMILES Cn1nc(cc1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(O)=O)-c1ccccc1 |r|
Show InChI InChI=1S/C24H21N3O3/c1-27-22(15-20(26-27)18-8-3-2-4-9-18)23(28)25-21(24(29)30)14-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,15,21H,14H2,1H3,(H,25,28)(H,29,30)/t21-/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305671
PNG
((R)-2-(3-(1H-indol-2-yl)propanamido)-3-(1H-benzo[d...)
Show SMILES OC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)CCc1cc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C21H20N4O3/c26-20(10-9-14-11-13-5-1-2-6-15(13)22-14)25-18(21(27)28)12-19-23-16-7-3-4-8-17(16)24-19/h1-8,11,18,22H,9-10,12H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305674
PNG
((R)-3-(1H-benzo[d]imidazol-2-yl)-2-(2-methylfuran-...)
Show SMILES Cc1occc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(O)=O |r|
Show InChI InChI=1S/C16H15N3O4/c1-9-10(6-7-23-9)15(20)19-13(16(21)22)8-14-17-11-4-2-3-5-12(11)18-14/h2-7,13H,8H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m1/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305672
PNG
((R)-3-(1H-benzo[d]imidazol-2-yl)-2-(3-phenylpropan...)
Show SMILES OC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)CCc1ccccc1 |r|
Show InChI InChI=1S/C19H19N3O3/c23-18(11-10-13-6-2-1-3-7-13)22-16(19(24)25)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1
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n/an/a 7.50E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305664
PNG
(5-cyano-1H-benzo[d]imidazole-2-carboxylic acid | C...)
Show SMILES OC(=O)c1nc2ccc(cc2[nH]1)C#N
Show InChI InChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-8(11-6)9(13)14/h1-3H,(H,11,12)(H,13,14)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50009123
PNG
(5-methyl-1H-indole-2-carboxylic acid | 5-methylind...)
Show SMILES Cc1ccc2[nH]c(cc2c1)C(O)=O
Show InChI InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50305665
PNG
(5-methyl-1H-benzo[d]imidazole-2-carboxylic acid | ...)
Show SMILES Cc1ccc2nc([nH]c2c1)C(O)=O
Show InChI InChI=1S/C9H8N2O2/c1-5-2-3-6-7(4-5)11-8(10-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
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n/an/a 6.30E+4n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.090
BindingDB Entry DOI: 10.7270/Q2QJ7HDW
More data for this
Ligand-Target Pair
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