BDBM50136489 CHEMBL2407585::Cyclosporin A analogue

SMILES: [H][C@@]1([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)O)N(C)C(=O)[C@@H](SC)N(C)C(=O)[C@H](CC)NC1=O)C(C)C

InChI Key: InChIKey=HSLAVCPCMLIZFM-CLKCBGMBSA-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 = 50136489   

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)	BDBM50136489 (CHEMBL2407585 | Cyclosporin A analogue) Show SMILES [H][C@@]1([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)O)N(C)C(=O)[C@@H](SC)N(C)C(=O)[C@H](CC)NC1=O)C(C)C |r| Show InChI InChI=1S/C63H113N11O13S/c1-26-28-29-39(13)50(75)49-54(79)66-42(27-2)56(81)74(24)62(88-25)61(86)71(21)46(33-63(16,17)87)53(78)67-47(37(9)10)59(84)68(18)43(30-34(3)4)52(77)64-40(14)51(76)65-41(15)55(80)69(19)44(31-35(5)6)57(82)70(20)45(32-36(7)8)58(83)72(22)48(38(11)12)60(85)73(49)23/h26,28,34-50,62,75,87H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t39-,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,62-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	84	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))	BDBM50136489 (CHEMBL2407585 | Cyclosporin A analogue) Show SMILES [H][C@@]1([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)O)N(C)C(=O)[C@@H](SC)N(C)C(=O)[C@H](CC)NC1=O)C(C)C |r| Show InChI InChI=1S/C63H113N11O13S/c1-26-28-29-39(13)50(75)49-54(79)66-42(27-2)56(81)74(24)62(88-25)61(86)71(21)46(33-63(16,17)87)53(78)67-47(37(9)10)59(84)68(18)43(30-34(3)4)52(77)64-40(14)51(76)65-41(15)55(80)69(19)44(31-35(5)6)57(82)70(20)45(32-36(7)8)58(83)72(22)48(38(11)12)60(85)73(49)23/h26,28,34-50,62,75,87H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t39-,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,62-/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	110	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