BDBM285728 US10077289, Compound 36::[(2S,3R,4R)-3-Hydroxy-4-methyl-2-(methylamino)-6-(pyrimidin-2-yloxy)-hexanoic acid]1 cyclosporin A

SMILES: CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCOc2ncccn2)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](C)N(C)C1=O)C(C)C

InChI Key: InChIKey=GPFMVNBJTPRJJI-SONQPWHASA-N

Data: 1 KI  1 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 = 285728   

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))	BDBM285728 (US10077289, Compound 36 | [(2S,3R,4R)-3-Hydroxy-4-...) Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCOc2ncccn2)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](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C65H113N13O13/c1-25-45-60(86)72(18)44(17)59(85)73(19)47(32-36(4)5)56(82)71-50(39(10)11)63(89)74(20)46(31-35(2)3)55(81)68-42(15)54(80)69-43(16)58(84)75(21)48(33-37(6)7)61(87)76(22)49(34-38(8)9)62(88)77(23)51(40(12)13)64(90)78(24)52(57(83)70-45)53(79)41(14)27-30-91-65-66-28-26-29-67-65/h26,28-29,35-53,79H,25,27,30-34H2,1-24H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82)/t41-,42?,43?,44-,45?,46?,47+,48?,49?,50?,51?,52-,53-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	7.70	n/a	n/a	n/a	n/a	n/a	n/a	7.8	n/a
Allergan, Inc. US Patent					Assay Description The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...				US Patent US10077289 (2018) BindingDB Entry DOI: 10.7270/Q25B04JF
					More data for this Ligand-Target Pair
Serine/threonine-protein phosphatase 2B catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM285728 (US10077289, Compound 36 | [(2S,3R,4R)-3-Hydroxy-4-...) Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCOc2ncccn2)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](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C65H113N13O13/c1-25-45-60(86)72(18)44(17)59(85)73(19)47(32-36(4)5)56(82)71-50(39(10)11)63(89)74(20)46(31-35(2)3)55(81)68-42(15)54(80)69-43(16)58(84)75(21)48(33-37(6)7)61(87)76(22)49(34-38(8)9)62(88)77(23)51(40(12)13)64(90)78(24)52(57(83)70-45)53(79)41(14)27-30-91-65-66-28-26-29-67-65/h26,28-29,35-53,79H,25,27,30-34H2,1-24H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82)/t41-,42?,43?,44-,45?,46?,47+,48?,49?,50?,51?,52-,53-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	128	n/a	n/a	n/a	n/a	n/a	n/a
Allergan, Inc. US Patent					Assay Description Enzo Life Sciences CaN Assay Kit: BML-AK8042x assay buffer: 100 mM Tris, pH7.5, 200 mM NaCl, 12 mM MgCl2, 1 mM DTT, 0.05% NP-40, 1 mM CaCl2				US Patent US10077289 (2018) BindingDB Entry DOI: 10.7270/Q25B04JF
					More data for this Ligand-Target Pair