BDBM85117 Cyclophilin Inhibitor, 3c

SMILES: COC(=O)[C@H](CCCN=C(N)NN(=O)=O)C1C(=O)CC2C1=CC(=O)CC2(C)C

InChI Key: InChIKey=WLLXUSAXZPDCPL-NUYPLMSZSA-N

Data: 1 KI  2 Kd

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 3 hits for monomerid = 85117   

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
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM85117 (Cyclophilin Inhibitor, 3c) Show SMILES COC(=O)[C@H](CCCN=C(N)NN(=O)=O)C1C(=O)CC2C1=CC(=O)CC2(C)C |r,w:8.7,t:21| Show InChI InChI=1S/C18H26N4O6/c1-18(2)9-10(23)7-12-13(18)8-14(24)15(12)11(16(25)28-3)5-4-6-20-17(19)21-22(26)27/h7,11,13,15H,4-6,8-9H2,1-3H3,(H3,19,20,21)/t11-,13?,15?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Edinburgh					Assay Description The promising ligand from the results obtained from ESI-MS assay are subjected to PPIase in vitro assay. The PPIase assay assesses the abil9ity of l...				Chembiochem 12: 802-10 (2011) Article DOI: 10.1002/cbic.201000413 BindingDB Entry DOI: 10.7270/Q28K77MK
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM85117 (Cyclophilin Inhibitor, 3c) Show SMILES COC(=O)[C@H](CCCN=C(N)NN(=O)=O)C1C(=O)CC2C1=CC(=O)CC2(C)C |r,w:8.7,t:21| Show InChI InChI=1S/C18H26N4O6/c1-18(2)9-10(23)7-12-13(18)8-14(24)15(12)11(16(25)28-3)5-4-6-20-17(19)21-22(26)27/h7,11,13,15H,4-6,8-9H2,1-3H3,(H3,19,20,21)/t11-,13?,15?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.19E+4	n/a	n/a	n/a	n/a	n/a
The University of Edinburgh					Assay Description Electrospray mass spectrometry assay is a immunophilin-ligand binding assay which allows us to rapidly probe the affinity of potential inhibitors for...				Chembiochem 12: 802-10 (2011) Article DOI: 10.1002/cbic.201000413 BindingDB Entry DOI: 10.7270/Q28K77MK
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM85117 (Cyclophilin Inhibitor, 3c) Show SMILES COC(=O)[C@H](CCCN=C(N)NN(=O)=O)C1C(=O)CC2C1=CC(=O)CC2(C)C |r,w:8.7,t:21| Show InChI InChI=1S/C18H26N4O6/c1-18(2)9-10(23)7-12-13(18)8-14(24)15(12)11(16(25)28-3)5-4-6-20-17(19)21-22(26)27/h7,11,13,15H,4-6,8-9H2,1-3H3,(H3,19,20,21)/t11-,13?,15?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.96E+4	n/a	n/a	n/a	n/a	n/a
The University of Edinburgh					Assay Description The promising ligand from the results obtained from ESI-MS assay are subjected to fluorescence in vitro assay. The fluorescence assay takes advantag...				Chembiochem 12: 802-10 (2011) Article DOI: 10.1002/cbic.201000413 BindingDB Entry DOI: 10.7270/Q28K77MK
					More data for this Ligand-Target Pair