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Compile Data Set for Download or QSAR

Found 95 hits with Last Name = 'rüdisser' and Initial = 's'   
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
Factor D


(Homo sapiens (Human))
BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL


Assay Description
Evaluated for the Non-competitive inhibition constant Ki against TdR varied rat cytoplasmic soluble thymidine kinase


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM171332
PNG
(US9085555, 762)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1/C21H19BrN6O3/c22-17-6-3-7-18(25-17)26-19(29)16-9-11-8-15(11)28(16)21(31)24-13-10-27(20(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15-16H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15-,16+/s2
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n/an/a 6n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 6n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171332
PNG
(US9085555, 762)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1/C21H19BrN6O3/c22-17-6-3-7-18(25-17)26-19(29)16-9-11-8-15(11)28(16)21(31)24-13-10-27(20(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15-16H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15-,16+/s2
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n/an/a 9n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171239
PNG
(US9085555, 669)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)c2F)c2ccccc12 |r|
Show InChI InChI=1/C22H19BrFN5O3/c23-13-5-3-6-14(19(13)24)26-22(32)17-9-11-8-16(11)29(17)18(30)10-28-15-7-2-1-4-12(15)20(27-28)21(25)31/h1-7,11,16-17H,8-10H2,(H2,25,31)(H,26,32)/t11-,16-,17+/s2
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n/an/a 10n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50238248
PNG
(CHEMBL4094108)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 12n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM50238246
PNG
(CHEMBL4098439)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(n1)C(F)(F)F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 14n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM50238247
PNG
(CHEMBL4081888)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(C)=O)c2ccccc12 |r|
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n/an/a 15n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/s2
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n/an/a 17n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 20n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Recombinant human FD (10 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in 0.1 M PBS (pH 7.4) ...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50238246
PNG
(CHEMBL4098439)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(n1)C(F)(F)F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 22n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM50238245
PNG
(CHEMBL4070311)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(c1F)C(F)(F)F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 23n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/s2
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n/an/a 30n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Recombinant human FD (10 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in 0.1 M PBS (pH 7.4) ...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Factor D


(Homo sapiens (Human))
BDBM50238247
PNG
(CHEMBL4081888)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(C)=O)c2ccccc12 |r|
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n/an/a 35n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50238252
PNG
(CHEMBL4061643)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 45n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170763
PNG
(US9085555, 191)
Show SMILES NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12 |r|
Show InChI InChI=1/C22H19F4N5O4/c23-12-8-18(19(32)28-13-4-3-5-14(9-13)35-22(24,25)26)31(10-12)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18+/s2
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n/an/a 50n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM50238244
PNG
(CHEMBL4065529)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 50n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM171323
PNG
(US9085555, 753)
Show SMILES NC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1/C22H20BrN5O3/c23-18-6-3-7-19(25-18)26-22(31)17-9-12-8-16(12)28(17)20(29)11-27-10-14(21(24)30)13-4-1-2-5-15(13)27/h1-7,10,12,16-17H,8-9,11H2,(H2,24,30)(H,25,26,31)/t12-,16-,17+/s2
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n/an/a 66n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50238251
PNG
(CHEMBL4095470)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Cl)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 150n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50238250
PNG
(CHEMBL4075355)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)F)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 150n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM171239
PNG
(US9085555, 669)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)c2F)c2ccccc12 |r|
Show InChI InChI=1/C22H19BrFN5O3/c23-13-5-3-6-14(19(13)24)26-22(32)17-9-11-8-16(11)29(17)18(30)10-28-15-7-2-1-4-12(15)20(27-28)21(25)31/h1-7,11,16-17H,8-10H2,(H2,25,31)(H,26,32)/t11-,16-,17+/s2
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n/an/a 150n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50238245
PNG
(CHEMBL4070311)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(c1F)C(F)(F)F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 150n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50238244
PNG
(CHEMBL4065529)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 210n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM50238248
PNG
(CHEMBL4094108)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 250n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50238248
PNG
(CHEMBL4094108)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 250n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170709
PNG
(US9085555, 137)
Show SMILES C[C@H]1C[C@H](N(C1)C(=O)Nc1cn(C(N)=O)c2ccccc12)C(=O)Nc1cccc(OC(F)(F)F)c1 |r|
Show InChI InChI=1/C23H22F3N5O4/c1-13-9-19(20(32)28-14-5-4-6-15(10-14)35-23(24,25)26)31(11-13)22(34)29-17-12-30(21(27)33)18-8-3-2-7-16(17)18/h2-8,10,12-13,19H,9,11H2,1H3,(H2,27,33)(H,28,32)(H,29,34)/t13-,19-/s2
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n/an/a 300n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM50238276
PNG
(CHEMBL4075037)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 320n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM50238275
PNG
(CHEMBL4076955)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1F)C(=O)Cc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 370n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM170904
PNG
(US9085555, 332)
Show SMILES NC(=O)n1cc(NC(=O)N2CC(F)(F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12 |r|
Show InChI InChI=1/C22H18F5N5O4/c23-21(24)9-17(18(33)29-12-4-3-5-13(8-12)36-22(25,26)27)32(11-21)20(35)30-15-10-31(19(28)34)16-7-2-1-6-14(15)16/h1-8,10,17H,9,11H2,(H2,28,34)(H,29,33)(H,30,35)/t17-/s2
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n/an/a 450n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM60517
PNG
(US9085555, 124)
Show SMILES NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12 |r|
Show InChI InChI=1/C22H20F3N5O4/c23-22(24,25)34-14-6-3-5-13(11-14)27-19(31)18-9-4-10-29(18)21(33)28-16-12-30(20(26)32)17-8-2-1-7-15(16)17/h1-3,5-8,11-12,18H,4,9-10H2,(H2,26,32)(H,27,31)(H,28,33)/t18-/s2
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n/an/a 500n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170966
PNG
(US9085555, 396)
Show SMILES N[C@H]1C[C@H](N(C1)C(=O)Nc1cn(C(N)=O)c2ccccc12)C(=O)Nc1cccc(OC(F)(F)F)c1 |r|
Show InChI InChI=1/C22H21F3N6O4/c23-22(24,25)35-14-5-3-4-13(9-14)28-19(32)18-8-12(26)10-31(18)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10,26H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18-/s2
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n/an/a 500n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50238245
PNG
(CHEMBL4070311)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(c1F)C(F)(F)F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 587n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50238249
PNG
(CHEMBL4068741)
Show SMILES [H][C@@]12C[C@]1([H])[C@H](N(C2)C(=O)Nc1cn(C(N)=O)c2ccccc12)C(=O)Nc1cccc(OC(F)(F)F)c1 |r|
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n/an/a 650n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170796
PNG
(US9085555, 224)
Show SMILES NC(=O)n1cc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12 |r|
Show InChI InChI=1/C22H19F4N5O4/c23-12-8-18(19(32)28-13-4-3-5-14(9-13)35-22(24,25)26)31(10-12)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18-/s2
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n/an/a 700n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Kalligrein-7 Y180R (KLK7)


(Homo sapiens (Human))
BDBM203864
PNG
((S)-N2-(4-methoxyphenethyl)-N1-(naphthalen-1-ylmet...)
Show SMILES COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1 |r|
Show InChI InChI=1/C26H29N3O3/c1-32-22-13-11-19(12-14-22)15-16-27-25(30)24-10-5-17-29(24)26(31)28-18-21-8-4-7-20-6-2-3-9-23(20)21/h2-4,6-9,11-14,24H,5,10,15-18H2,1H3,(H,27,30)(H,28,31)/t24-/s2
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n/an/a 700n/an/an/an/a5.625



Novartis Pharma AG



Assay Description
Recombinant human KLK7 (5 nM concentration) was pre-incubated with inhibitor at various concentrations for 1 h at room temperature in 50 mM sodium ci...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Factor D


(Homo sapiens (Human))
BDBM60517
PNG
(US9085555, 124)
Show SMILES NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12 |r|
Show InChI InChI=1/C22H20F3N5O4/c23-22(24,25)34-14-6-3-5-13(11-14)27-19(31)18-9-4-10-29(18)21(33)28-16-12-30(20(26)32)17-8-2-1-7-15(16)17/h1-3,5-8,11-12,18H,4,9-10H2,(H2,26,32)(H,27,31)(H,28,33)/t18-/s2
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n/an/a 800n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50238244
PNG
(CHEMBL4065529)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 800n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170729
PNG
(US9085555, 157)
Show SMILES C[C@@H]1C[C@H](N(C1)C(=O)Nc1cn(C(N)=O)c2ccccc12)C(=O)Nc1cccc(OC(F)(F)F)c1 |r|
Show InChI InChI=1/C23H22F3N5O4/c1-13-9-19(20(32)28-14-5-4-6-15(10-14)35-23(24,25)26)31(11-13)22(34)29-17-12-30(21(27)33)18-8-3-2-7-16(17)18/h2-8,10,12-13,19H,9,11H2,1H3,(H2,27,33)(H,28,32)(H,29,34)/t13-,19+/s2
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n/an/a 850n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Mouse fD)


(Mus musculus (Mouse))
BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/s2
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n/an/a 860n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))
BDBM50238244
PNG
(CHEMBL4065529)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 1.25E+3n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170821
PNG
(US9085555, 249)
Show SMILES NC(=O)n1cc(NC(=O)N2C[C@@H](O)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12 |r|
Show InChI InChI=1/C22H20F3N5O5/c23-22(24,25)35-14-5-3-4-12(8-14)27-19(32)18-9-13(31)10-30(18)21(34)28-16-11-29(20(26)33)17-7-2-1-6-15(16)17/h1-8,11,13,18,31H,9-10H2,(H2,26,33)(H,27,32)(H,28,34)/t13-,18-/s2
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n/an/a 1.40E+3n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171323
PNG
(US9085555, 753)
Show SMILES NC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1/C22H20BrN5O3/c23-18-6-3-7-19(25-18)26-22(31)17-9-12-8-16(12)28(17)20(29)11-27-10-14(21(24)30)13-4-1-2-5-15(13)27/h1-7,10,12,16-17H,8-9,11H2,(H2,24,30)(H,25,26,31)/t12-,16-,17+/s2
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n/an/a 1.86E+3n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM170763
PNG
(US9085555, 191)
Show SMILES NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12 |r|
Show InChI InChI=1/C22H19F4N5O4/c23-12-8-18(19(32)28-13-4-3-5-14(9-13)35-22(24,25)26)31(10-12)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18+/s2
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n/an/a 2.50E+3n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL


Assay Description
Evaluated for the mixed objective Non-competitive inhibition constant Ki against ATP varied cytoplasmic soluble thymidine kinase


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM60517
PNG
(US9085555, 124)
Show SMILES NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12 |r|
Show InChI InChI=1/C22H20F3N5O4/c23-22(24,25)34-14-6-3-5-13(11-14)27-19(31)18-9-4-10-29(18)21(33)28-16-12-30(20(26)32)17-8-2-1-7-15(16)17/h1-3,5-8,11-12,18H,4,9-10H2,(H2,26,32)(H,27,31)(H,28,33)/t18-/s2
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n/an/a 3.40E+3n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM171332
PNG
(US9085555, 762)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1/C21H19BrN6O3/c22-17-6-3-7-18(25-17)26-19(29)16-9-11-8-15(11)28(16)21(31)24-13-10-27(20(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15-16H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15-,16+/s2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50238246
PNG
(CHEMBL4098439)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(n1)C(F)(F)F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
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n/an/a 4.30E+3n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM203868
PNG
((S)-N2-benzhydryl-N1-(1-methyl-1H-indol-3-yl)pyrro...)
Show SMILES Cn1cc(NC(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc12 |r|
Show InChI InChI=1/C28H28N4O2/c1-31-19-23(22-15-8-9-16-24(22)31)29-28(34)32-18-10-17-25(32)27(33)30-26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-16,19,25-26H,10,17-18H2,1H3,(H,29,34)(H,30,33)/t25-/s2
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n/an/a 5.80E+3n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM203868
PNG
((S)-N2-benzhydryl-N1-(1-methyl-1H-indol-3-yl)pyrro...)
Show SMILES Cn1cc(NC(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc12 |r|
Show InChI InChI=1/C28H28N4O2/c1-31-19-23(22-15-8-9-16-24(22)31)29-28(34)32-18-10-17-25(32)27(33)30-26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-16,19,25-26H,10,17-18H2,1H3,(H,29,34)(H,30,33)/t25-/s2
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n/an/a 5.80E+3n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM60517
PNG
(US9085555, 124)
Show SMILES NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12 |r|
Show InChI InChI=1/C22H20F3N5O4/c23-22(24,25)34-14-6-3-5-13(11-14)27-19(31)18-9-4-10-29(18)21(33)28-16-12-30(20(26)32)17-8-2-1-7-15(16)17/h1-3,5-8,11-12,18H,4,9-10H2,(H2,26,32)(H,27,31)(H,28,33)/t18-/s2
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n/an/a 6.40E+3n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL




J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
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