BDBM285729 US10077289, Compound 37::[(2S,3R,4R)-3-Hydroxy-4-methyl-2-(methylamino)-6-(pyridin-4-ylmethoxy)-hexanoic acid]1 cyclosporin A

SMILES: CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCOCc2ccncc2)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=AVGTWAFRISPNPD-SLMWQDHGSA-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 = 285729   

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))	BDBM285729 (US10077289, Compound 37 | [(2S,3R,4R)-3-Hydroxy-4-...) Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCOCc2ccncc2)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/C67H116N12O13/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(33-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(32-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(34-39(6)7)64(88)77(22)52(35-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)28-31-92-36-47-26-29-68-30-27-47/h26-27,29-30,37-46,48-56,80H,25,28,31-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,46-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.60	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))	BDBM285729 (US10077289, Compound 37 | [(2S,3R,4R)-3-Hydroxy-4-...) Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCOCc2ccncc2)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/C67H116N12O13/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(33-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(32-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(34-39(6)7)64(88)77(22)52(35-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)28-31-92-36-47-26-29-68-30-27-47/h26-27,29-30,37-46,48-56,80H,25,28,31-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,46-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	322	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