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BDBM285718 US10077289, Compound 26::[(2S,3R,4R)-3-Hydroxy-7-(1-methyl-1H-imidazol-2-yl)-4-methyl-2-(methylamino) heptanoic acid]1 [(R)-methyl-Sar]3 cyclosporin A

SMILES: CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2nccn2C)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=HVHQILWCJZEKGF-VEJRPVAJNA-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 = 285718   
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))
BDBM285718
PNG
(US10077289, Compound 26 | [(2S,3R,4R)-3-Hydroxy-7-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2nccn2C)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=1/C66H117N13O12/c1-26-46-62(87)73(19)45(17)61(86)74(20)48(33-37(4)5)58(83)71-52(40(10)11)65(90)75(21)47(32-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)76(22)49(34-38(6)7)63(88)77(23)50(35-39(8)9)64(89)78(24)53(41(12)13)66(91)79(25)54(59(84)70-46)55(80)42(14)28-27-29-51-67-30-31-72(51)18/h30-31,36-50,52-55,80H,26-29,32-35H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43-,44+,45-,46-,47-,48+,49-,50-,52-,53-,54-,55-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
12.2n/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)


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))
BDBM285718
PNG
(US10077289, Compound 26 | [(2S,3R,4R)-3-Hydroxy-7-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2nccn2C)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=1/C66H117N13O12/c1-26-46-62(87)73(19)45(17)61(86)74(20)48(33-37(4)5)58(83)71-52(40(10)11)65(90)75(21)47(32-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)76(22)49(34-38(6)7)63(88)77(23)50(35-39(8)9)64(89)78(24)53(41(12)13)66(91)79(25)54(59(84)70-46)55(80)42(14)28-27-29-51-67-30-31-72(51)18/h30-31,36-50,52-55,80H,26-29,32-35H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43-,44+,45-,46-,47-,48+,49-,50-,52-,53-,54-,55-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.00E+4n/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)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair