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BDBM285695 US10077289, Compound 4::[(2S,3R,4R)-5-(1-(N,N-Dimethyl-ethyl)-1H-imidazol-2-yl)-3-hydroxy-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)Cc2nccn2CCN(C)C)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=PSMUBOWUHXAYOX-FPOPOCPZSA-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 = 285695   
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))
BDBM285695
PNG
(US10077289, Compound 4 | [(2S,3R,4R)-5-(1-(N,N-Dim...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN(C)C)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/C67H120N14O12/c1-27-47-63(89)74(20)46(17)62(88)75(21)49(33-38(4)5)59(85)72-53(41(10)11)66(92)76(22)48(32-37(2)3)58(84)69-44(15)57(83)70-45(16)61(87)77(23)50(34-39(6)7)64(90)78(24)51(35-40(8)9)65(91)79(25)54(42(12)13)67(93)80(26)55(60(86)71-47)56(82)43(14)36-52-68-28-29-81(52)31-30-73(18)19/h28-29,37-51,53-56,82H,27,30-36H2,1-26H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/t43-,44?,45?,46-,47?,48?,49+,50?,51?,53?,54?,55-,56-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
UniChem
5.10n/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))
BDBM285695
PNG
(US10077289, Compound 4 | [(2S,3R,4R)-5-(1-(N,N-Dim...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN(C)C)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/C67H120N14O12/c1-27-47-63(89)74(20)46(17)62(88)75(21)49(33-38(4)5)59(85)72-53(41(10)11)66(92)76(22)48(32-37(2)3)58(84)69-44(15)57(83)70-45(16)61(87)77(23)50(34-39(6)7)64(90)78(24)51(35-40(8)9)65(91)79(25)54(42(12)13)67(93)80(26)55(60(86)71-47)56(82)43(14)36-52-68-28-29-81(52)31-30-73(18)19/h28-29,37-51,53-56,82H,27,30-36H2,1-26H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/t43-,44?,45?,46-,47?,48?,49+,50?,51?,53?,54?,55-,56-/m1/s1
GoogleScholar
AffyNet 
UniChem
n/an/a 453n/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