UCSF

ZINC49723356

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2010 36 No

Popular Name: (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-allyl-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethy (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.03 13.9 -48.33 1 3 -1 60 495.768 4 ↓
Lo Low (pH 4.5-6) 8.03 12.16 -5.05 2 3 0 58 496.776 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.27 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 0.1 0.39 Functional ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 120 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
Endogenous sterols
G alpha (s) signalling events
PPARA activates gene expression
Recycling of bile acids and salts
Synthesis of bile acids and bile salts
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.