BDBM50230213 CHEMBL4092526

SMILES: CO[C@@H]1CC\C=C\c2cccc(COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2

InChI Key: InChIKey=FLZFOCXCNGEIHF-HEPDUKFXSA-N

Data: 1 KI  1 Kd

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 2 hits for monomerid = 50230213   

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))	BDBM50230213 (CHEMBL4092526) Show SMILES CO[C@@H]1CC\C=C\c2cccc(COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2 |r,t:5| Show InChI InChI=1S/C35H46N4O7/c1-22(2)31-33(42)36-29(20-25-12-8-14-27(40)19-25)34(43)39-17-9-15-28(38-39)35(44)46-21-26-13-7-11-24(18-26)10-5-6-16-30(45-4)23(3)32(41)37-31/h5,7-8,10-14,18-19,22-23,28-31,38,40H,6,9,15-17,20-21H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t23-,28+,29+,30-,31+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230213 (CHEMBL4092526) Show SMILES CO[C@@H]1CC\C=C\c2cccc(COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2 |r,t:5| Show InChI InChI=1S/C35H46N4O7/c1-22(2)31-33(42)36-29(20-25-12-8-14-27(40)19-25)34(43)39-17-9-15-28(38-39)35(44)46-21-26-13-7-11-24(18-26)10-5-6-16-30(45-4)23(3)32(41)37-31/h5,7-8,10-14,18-19,22-23,28-31,38,40H,6,9,15-17,20-21H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t23-,28+,29+,30-,31+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed i...				J Med Chem 60: 1000-1017 (2017) BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair				3D Structure (crystal)