BDBM50123742 CHEMBL412946::Cyclosporin A analogue

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

InChI Key: InChIKey=GXTOWQBJSRKFNT-PBNFGYOVSA-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 = 50123742   

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
Protein phosphatase 3 catalytic subunit alpha (Homo sapiens (Human))	BDBM50123742 (CHEMBL412946 | Cyclosporin A analogue) Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCSC)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)CN(C)C1=O)C(C)C Show InChI InChI=1S/C64H113N11O14S/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)89-34-90-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	348	n/a	n/a	n/a	n/a	n/a	n/a
Enanta Pharmaceuticals Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (morn)				J Med Chem 46: 674-6 (2003) Article DOI: 10.1021/jm025595i BindingDB Entry DOI: 10.7270/Q2QJ7GNM
					More data for this Ligand-Target Pair
Protein phosphatase 3 catalytic subunit alpha (Homo sapiens (Human))	BDBM50123742 (CHEMBL412946 | Cyclosporin A analogue) Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCSC)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)CN(C)C1=O)C(C)C Show InChI InChI=1S/C64H113N11O14S/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)89-34-90-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
Enanta Pharmaceuticals Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (MTM)				J Med Chem 46: 674-6 (2003) Article DOI: 10.1021/jm025595i BindingDB Entry DOI: 10.7270/Q2QJ7GNM
					More data for this Ligand-Target Pair