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BDBM285698 US10077289, Compound 6::[(2S,3R,4R)-3-Hydroxy-5-(1-(3-hydroxypropyl)-1H-imidazol-2-yl)-4-methyl-2-(methylamino) pentanoic acid]1 [(R)-methyl-Sar]3 cyclosporin A

SMILES: CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCCO)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=KQWBVYSVPDFJBS-RZTYULFSSA-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 = 285698   
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))
BDBM285698
PNG
(US10077289, Compound 6 | [(2S,3R,4R)-3-Hydroxy-5-(...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCCO)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/C66H117N13O13/c1-25-46-62(88)72(18)45(17)61(87)73(19)48(32-37(4)5)58(84)71-52(40(10)11)65(91)74(20)47(31-36(2)3)57(83)68-43(15)56(82)69-44(16)60(86)75(21)49(33-38(6)7)63(89)76(22)50(34-39(8)9)64(90)77(23)53(41(12)13)66(92)78(24)54(59(85)70-46)55(81)42(14)35-51-67-27-29-79(51)28-26-30-80/h27,29,36-50,52-55,80-81H,25-26,28,30-35H2,1-24H3,(H,68,83)(H,69,82)(H,70,85)(H,71,84)/t42-,43?,44?,45-,46?,47?,48+,49?,50?,52?,53?,54-,55-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
UniChem
5.10n/an/an/an/an/an/an/an/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))
BDBM285698
PNG
(US10077289, Compound 6 | [(2S,3R,4R)-3-Hydroxy-5-(...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCCO)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/C66H117N13O13/c1-25-46-62(88)72(18)45(17)61(87)73(19)48(32-37(4)5)58(84)71-52(40(10)11)65(91)74(20)47(31-36(2)3)57(83)68-43(15)56(82)69-44(16)60(86)75(21)49(33-38(6)7)63(89)76(22)50(34-39(8)9)64(90)77(23)53(41(12)13)66(92)78(24)54(59(85)70-46)55(81)42(14)35-51-67-27-29-79(51)28-26-30-80/h27,29,36-50,52-55,80-81H,25-26,28,30-35H2,1-24H3,(H,68,83)(H,69,82)(H,70,85)(H,71,84)/t42-,43?,44?,45-,46?,47?,48+,49?,50?,52?,53?,54-,55-/m1/s1
GoogleScholar
AffyNet 
UniChem
n/an/a 377n/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