BDBM50136485 CHEMBL3038085::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)C)N(C)C1=O)C(C)C

InChI Key: InChIKey=NMTZHGMDHMNRSK-VTNCBTMKSA-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 = 50136485   

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)	BDBM50136485 (CHEMBL3038085 | 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)C)N(C)C1=O)C(C)C Show InChI InChI=1S/C69H126N12O12S/c1-29-31-32-45(15)56(82)55-60(86)72-48(30-2)62(88)81(28)68(94-34-33-74(21)69(18,19)20)67(93)76(23)50(36-40(5)6)59(85)73-53(43(11)12)65(91)75(22)49(35-39(3)4)58(84)70-46(16)57(83)71-47(17)61(87)77(24)51(37-41(7)8)63(89)78(25)52(38-42(9)10)64(90)79(26)54(44(13)14)66(92)80(55)27/h29,31,39-56,68,82H,30,32-38H2,1-28H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b31-29+/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	24	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))	BDBM50136485 (CHEMBL3038085 | 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)C)N(C)C1=O)C(C)C Show InChI InChI=1S/C69H126N12O12S/c1-29-31-32-45(15)56(82)55-60(86)72-48(30-2)62(88)81(28)68(94-34-33-74(21)69(18,19)20)67(93)76(23)50(36-40(5)6)59(85)73-53(43(11)12)65(91)75(22)49(35-39(3)4)58(84)70-46(16)57(83)71-47(17)61(87)77(24)51(37-41(7)8)63(89)78(25)52(38-42(9)10)64(90)79(26)54(44(13)14)66(92)80(55)27/h29,31,39-56,68,82H,30,32-38H2,1-28H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b31-29+/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	277	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