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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)
LigandTarget/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
pHTemp
°C
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285728
PNG
(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
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
7.70n/an/an/an/an/an/a7.8n/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)

More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase 2B catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM285728
PNG
(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
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
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 128n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair