BindingDB logo
myBDB logout

BDBM60517 US9085555, 124

SMILES: NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12

InChI Key: InChIKey=GPEWMCZCFCZAEI-SFHVURJKSA-N

Data: 14 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 60517   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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=1S/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-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
US Patent
n/an/a 500n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in expressed in Escherichia coli(Rosetta) using...


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kallikrein 7


(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=1S/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-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 7


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Coagulation factor X


(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=1S/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-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 10a


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Prothrombin


(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=1S/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-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Leukocyte elastase


(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=1S/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-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
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=1S/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-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by subst...


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(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=1S/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-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(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=1S/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-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of dofetilide binding to human ERG


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(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=1S/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-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
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=1S/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-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 6.40E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
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=1S/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-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Plasma kallikrein


(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=1S/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-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(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=1S/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-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 8.80E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine 3 receptor (unknown origin)


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair