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Compound InformationSONAR Target prediction
Name:

URSODIOL

Unique Identifier:SPE01500605
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:353.262 g/mol
X log p:-0.613  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:4
Canonical Smiles:CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
Class:sterol
Source:bear bile
Reference:Hoppe Seyler-s Z Physiol Chem 244:181 (1936); Drugs 21:90 (1981); Gastroenterology
91:1007 (1986)
Therapeutics:anticholelithogenic; LD50(rat) 890 mg/kg ip
Generic_name:CHOLIC ACID
Chemical_iupac_name:CHOLIC ACID
Drug_type:Experimental
Kegg_compound_id:C00695
Drugbank_id:EXPT00906
Logp:2.818
Cas_registry_number:81-25-4
Drug_category:Estrogen-Related Receptor Gamma inhibitor
Organisms_affected:-1

Found: 4 active | as graph: single | with analogs << Back 1 2 3 4
Species: 4932
Condition: YPT6
Replicates: 2
Raw OD Value: r im 0.3102±0.0127279
Normalized OD Score: sc h 0.7948±0.014224
Z-Score: -5.7417±0.389486
p-Value: 0.0000000238724
Z-Factor: 0.251382
Fitness Defect: 17.5505
Bioactivity Statement: Toxic
Experimental Conditions
Library:Spectrum
Plate Number and Position:19|G7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.20 Celcius
Date:2006-02-22 YYYY-MM-DD
Plate CH Control (+):0.041275000000000006±0.00181
Plate DMSO Control (-):0.37815±0.01940
Plate Z-Factor:0.8887
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DBLink | Rows returned: 161[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [27]
6570224 (4S)-4-[(3S,5S,7R,8S,9S,10R,12R,13S,14R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,1
5,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
6572515 (4S)-4-[(3S,5S,7R,8R,9S,10S,13S,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
6572516 (4S)-4-[(3S,5S,7R,8R,9S,10S,13S,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
6604227 (4R)-4-[(3S,5R,7S,8S,9R,10S,13R,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
6604228 (4R)-4-[(3S,5R,7S,8S,9S,10S,13R,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
6708709 4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetrade
cahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

internal high similarity DBLink | Rows returned: 312 3 4 5 6 Next >> 
JFD 01238 0.9091
SPE01500225 0.9091
SPE00270049 0.9091
BTBG 00035 0.9130
LOPAC 00965 0.9130
BTB 12971 0.9524

active | Cluster 2228 | Additional Members: 18 | Rows returned: 6
SPE00270051 0.451219512195122
SPE01500835 0.309859154929578
SPE01500837 0.3
Prest256 0.3
SPE01500906 0
Prest88 0

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