BDBM50136490 CHEMBL3038087::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](SC)N(C)C1=O)C(C)C

InChI Key: InChIKey=KINBCVMCTUBHEP-DBDXMLRGSA-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 = 50136490   

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))	BDBM50136490 (CHEMBL3038087 | 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](SC)N(C)C1=O)C(C)C Show InChI InChI=1S/C63H113N11O12S/c1-26-28-29-40(15)51(75)50-55(79)66-43(27-2)57(81)74(24)63(87-25)62(86)69(19)45(31-35(5)6)54(78)67-48(38(11)12)60(84)68(18)44(30-34(3)4)53(77)64-41(16)52(76)65-42(17)56(80)70(20)46(32-36(7)8)58(82)71(21)47(33-37(9)10)59(83)72(22)49(39(13)14)61(85)73(50)23/h26,28,34-51,63,75H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,63-/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	3	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)	BDBM50136490 (CHEMBL3038087 | 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](SC)N(C)C1=O)C(C)C Show InChI InChI=1S/C63H113N11O12S/c1-26-28-29-40(15)51(75)50-55(79)66-43(27-2)57(81)74(24)63(87-25)62(86)69(19)45(31-35(5)6)54(78)67-48(38(11)12)60(84)68(18)44(30-34(3)4)53(77)64-41(16)52(76)65-42(17)56(80)70(20)46(32-36(7)8)58(82)71(21)47(33-37(9)10)59(83)72(22)49(39(13)14)61(85)73(50)23/h26,28,34-51,63,75H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,63-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	66	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