BDBM50136476 CHEMBL3038089::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](SCCO)N(C)C1=O)C(C)C

InChI Key: InChIKey=LIFRUTHXRYPBGV-HJWUMUHSSA-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 = 50136476   

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))	BDBM50136476 (CHEMBL3038089 | 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](SCCO)N(C)C1=O)C(C)C Show InChI InChI=1S/C64H115N11O13S/c1-25-27-28-41(15)52(77)51-56(81)67-44(26-2)58(83)75(24)64(89-30-29-76)63(88)70(19)46(32-36(5)6)55(80)68-49(39(11)12)61(86)69(18)45(31-35(3)4)54(79)65-42(16)53(78)66-43(17)57(82)71(20)47(33-37(7)8)59(84)72(21)48(34-38(9)10)60(85)73(22)50(40(13)14)62(87)74(51)23/h25,27,35-52,64,76-77H,26,28-34H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b27-25+/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,64-/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	19	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
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50136476 (CHEMBL3038089 | 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](SCCO)N(C)C1=O)C(C)C Show InChI InChI=1S/C64H115N11O13S/c1-25-27-28-41(15)52(77)51-56(81)67-44(26-2)58(83)75(24)64(89-30-29-76)63(88)70(19)46(32-36(5)6)55(80)68-49(39(11)12)61(86)69(18)45(31-35(3)4)54(79)65-42(16)53(78)66-43(17)57(82)71(20)47(33-37(7)8)59(84)72(21)48(34-38(9)10)60(85)73(22)50(40(13)14)62(87)74(51)23/h25,27,35-52,64,76-77H,26,28-34H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b27-25+/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,64-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	70	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