null

SMILES: COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1

InChI Key: InChIKey=PFCVWXAGCYCOIQ-SFHVURJKSA-N

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 = 203865   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Complement factor D [24-253] (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.37E+4	n/a	n/a	n/a	n/a	7.5	25
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 Structure (crystal)
Complement factor D [24-253] (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.32E+4	n/a	n/a	n/a	n/a	7.4	4
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 Structure (crystal)
Complement factor B [470-764] (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB UniProtKB/SwissProt 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	7.4	4
Novartis Pharma AG					Assay Description Human CVF-Bb complex (3 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in PBS at pH 7.4, conta...				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
Kallikrein-7 [37-253,Y180R] (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	8.70E+3	n/a	n/a	n/a	n/a	5.6	25
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
Complement factor D (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]prazosin as the radioligand				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 Structure (crystal)
Kallikrein-5 (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human kallikrein 5				J Med Chem 60: 1946-1958 (2017) Article DOI: 10.1021/acs.jmedchem.6b01684 BindingDB Entry DOI: 10.7270/Q2ZG6VHG
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB	n/a	n/a	>1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human thrombin				J Med Chem 60: 1946-1958 (2017) Article DOI: 10.1021/acs.jmedchem.6b01684 BindingDB Entry DOI: 10.7270/Q2ZG6VHG
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	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	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human coagulation factor 10a				J Med Chem 60: 1946-1958 (2017) Article DOI: 10.1021/acs.jmedchem.6b01684 BindingDB Entry DOI: 10.7270/Q2ZG6VHG
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in Escherichia coli Rosetta using Z-Lys-thioben...				J Med Chem 60: 1946-1958 (2017) Article DOI: 10.1021/acs.jmedchem.6b01684 BindingDB Entry DOI: 10.7270/Q2ZG6VHG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neutrophil elastase (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human neutrophil elastase				J Med Chem 60: 1946-1958 (2017) Article DOI: 10.1021/acs.jmedchem.6b01684 BindingDB Entry DOI: 10.7270/Q2ZG6VHG
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of recombinant complement factor D catalytic domain (unknown origin) using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by s...				ACS Med Chem Lett 9: 490-495 (2018) Article DOI: 10.1021/acsmedchemlett.8b00104 BindingDB Entry DOI: 10.7270/Q2K35X6P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Complement factor D (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lavis Curated by ChEMBL					Assay Description Inhibition of recombinant human factor D expressed in Escherichia coli using Z-Lys-thiobenzyl as substrate after 1 hr by spectrofluorimetry				J Med Chem 62: 2218-2244 (2019) Article DOI: 10.1021/acs.jmedchem.8b01210
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kallikrein-7 (Homo sapiens (Human))	BDBM203865 (Methyl (S)-2-((2-((3-(trifluoromethoxy)phenyl)carb...) Show SMILES COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1	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	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of KLK7 (unknown origin)				J Med Chem 60: 1946-1958 (2017) Article DOI: 10.1021/acs.jmedchem.6b01684 BindingDB Entry DOI: 10.7270/Q2ZG6VHG
					More data for this Ligand-Target Pair