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Compound InformationSONAR Target prediction
Name:

Ciclosporin

Unique Identifier:LOPAC 00423
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C62H111N11O12
Molecular Weight:1090.73 g/mol
X log p:  (online calculus)
Lipinksi Failures
TPSA
Hydrogen Bond Donor Count:
Hydrogen Bond Acceptors Count:
Rotatable Bond Count:
Canonical Smiles:CCC1NC(=O)C(C(O)C(C)CC=CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)
C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C
)C)N(C)C(=O)CN(C)C1=O)C(C)C
Class:Phosphorylation
Action:Inhibitor
Selectivity:Calcineurin phosphatase
Generic_name:Cyclosporine
Chemical_iupac_name:Cyclosporine
Drug_type:Approved Drug
Pharmgkb_id:PA449167
Drugbank_id:BIOD00003
Logp:4.293
Cas_registry_number:59865-13-3
Drug_category:Immunmodulatory Agents; Immunosupressants
Indication:For treatment of transplant rejection, rheumatoid arthritis, severe psoriasis
Pharmacology:Used in immunosuppression for prophylactic treatment of organ transplants,
cyclosporine exerts specific and reversible inhibition of immunocompetent
lymphocytes in the G0-or G1-phase of the cell cycle. T-lymphocytes are
preferentially inhibited. The T1-helper cell is the main target, although the
T1-suppressor cell may also be suppressed. Sandimmune (cyclosporine) also inhibits
lymphokine production and release including interleukin-2.
Mechanism_of_action:Cyclosporine binds to cyclophillin. The complex then inhibits calcineurin which is
normally responsible for activating transcription of interleukin 2. Cyclosporine
also inhibits lymphokine production and ineterluekin relase.
Organisms_affected:Humans and other mammals

Found: 24 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [24]
Species: 4932
Condition: KRE1
Replicates: 2
Raw OD Value: r im 0.6928±0.0178898
Normalized OD Score: sc h 1.0020±0.0088968
Z-Score: 0.0900±0.383063
p-Value: 0.787334
Z-Factor: -9.30471
Fitness Defect: 0.2391
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:4|A3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.80 Celcius
Date:2005-11-22 YYYY-MM-DD
Plate CH Control (+):0.039775000000000005±0.00261
Plate DMSO Control (-):0.6763250000000001±0.02277
Plate Z-Factor:0.9484
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DBLink | Rows returned: 42<< Back 1 2 3 4 5 6 7 Next >> 
6436250 (3S,6S,9S,12R,15S,18S,21S,24S,30S)-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12,15,19,25,28-
nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tripropan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undec
azacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
6436251 (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R)-1-hydroxy-2,2-dimethyl-hex-4-enyl]-1,4,7,10,12,15
,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16,19,22,25,28,31
-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
6436407 30-ethyl-33-[(E)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12,15,19,28-octamethyl-6,9,18,24-tetrakis(2-met
hylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,2
0,23,26,29,32-undecone
6438160 (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-(1-hydroxyethyl)-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,
7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16,19,2
2,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
6440684 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12
,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tripropan-2-yl-1,4,7,10,13,16,19,22,25,28,31
-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
6443884 (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12
,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16,19,22,25
,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

internal high similarity DBLink | Rows returned: 1
SPE01502202 1.0000

active | Cluster 1190 | Additional Members: 4 | Rows returned: 1
SPE01502202 0

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