BDBM50136479 CHEMBL3038084::Cyclosporin A analogue

SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](SCCN(C)C(C)C)N(C)C1=O)C(C)C

InChI Key: InChIKey=ALKIIYOVOOKGCB-JYYPVDQQSA-N

Data: 2 IC50

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 = 50136479   

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
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50136479 (CHEMBL3038084 | Cyclosporin A analogue) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](SCCN(C)C(C)C)N(C)C1=O)C(C)C Show InChI InChI=1S/C68H124N12O12S/c1-28-30-31-45(17)56(81)55-60(85)71-48(29-2)62(87)80(27)68(93-33-32-73(20)44(15)16)67(92)75(22)50(35-39(5)6)59(84)72-53(42(11)12)65(90)74(21)49(34-38(3)4)58(83)69-46(18)57(82)70-47(19)61(86)76(23)51(36-40(7)8)63(88)77(24)52(37-41(9)10)64(89)78(25)54(43(13)14)66(91)79(55)26/h28,30,38-56,68,81H,29,31-37H2,1-27H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b30-28+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,68-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche de Paris Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV-1 RT in CEM4 cell line				Bioorg Med Chem Lett 13: 4415-9 (2003) BindingDB Entry DOI: 10.7270/Q2183715
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50136479 (CHEMBL3038084 | Cyclosporin A analogue) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](SCCN(C)C(C)C)N(C)C1=O)C(C)C Show InChI InChI=1S/C68H124N12O12S/c1-28-30-31-45(17)56(81)55-60(85)71-48(29-2)62(87)80(27)68(93-33-32-73(20)44(15)16)67(92)75(22)50(35-39(5)6)59(84)72-53(42(11)12)65(90)74(21)49(34-38(3)4)58(83)69-46(18)57(82)70-47(19)61(86)76(23)51(36-40(7)8)63(88)77(24)52(37-41(9)10)64(89)78(25)54(43(13)14)66(91)79(55)26/h28,30,38-56,68,81H,29,31-37H2,1-27H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b30-28+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,68-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Centre de Recherche de Paris Curated by ChEMBL					Assay Description Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.				Bioorg Med Chem Lett 13: 4415-9 (2003) BindingDB Entry DOI: 10.7270/Q2183715
					More data for this Ligand-Target Pair