UCSF

ZINC08214684

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 4th, 2006 35 No

Popular Name: taurocholic acid taurocholic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 145-42-6 , 345909-26-4 , 81-24-3 , [81-24-3]

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) 0.28 -13 -52.66 4 8 -1 146 514.705 7 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 230 Acros Organics
UniProt Database Links ABCBB_HUMAN; ABCCB_HUMAN; GBA3_HUMAN; KLOT_MOUSE; OSTA_LEUER; OSTA_MOUSE; OSTB_LEUER; S22A8_MOUSE; SO1A1_MOUSE; SO1A1_RAT; SO1A2_HUMAN; SO1A3_RAT; SO1A4_MOUSE; SO1A4_RAT; SO1A5_MOUSE; SO1A5_RAT; SO1B1_HUMAN; SO1B3_HUMAN; SO2B1_HUMAN; SO2B1_MOUSE; SO2B1_RA ChEBI
UniProt Database Links ABCBB_HUMAN; ABCCB_HUMAN; GBA3_HUMAN; OSTA_LEUER; OSTA_MOUSE; OSTB_LEUER; S22A8_MOUSE; SO1A1_MOUSE; SO1A1_RAT; SO1A2_HUMAN; SO1A3_RAT; SO1A4_MOUSE; SO1A4_RAT; SO1A5_MOUSE; SO1A5_RAT; SO1B1_HUMAN; SO1B3_HUMAN; SO2B1_HUMAN; SO2B1_MOUSE; SO2B1_RAT; SO3A1_HUM ChEBI
Patent Database Links EP1745791; EP1946746; EP1970051; US2007254859; US2007265187; US2007270341; US2008293728; WO2007106683; WO2007123995; WO2008144399 ChEBI
Patent Database Links EP1815846; EP1829527; EP1829528; US2005197347; US2007184114; WO2005061493; WO2007103435 ChEBI
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
Reactome Database Links REACT_10050; REACT_10072; REACT_10078; REACT_10091; REACT_10101; REACT_10124; REACT_9412; REACT_9468; REACT_9502; REACT_9958; REACT_9965; REACT_9974; REACT_9991 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

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 4950 0.21 Functional ≤ 10μM
NTCP-1-E Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.21 Functional ≤ 10μM
Z50425-22-O Plasmodium Falciparum (cluster #22 Of 22), Other Other 3981 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP_RAT P26435 Bile Acid Transporter, Rat 6000 0.21 Functional ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 4950 0.21 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3162.27766 0.22 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Digestion of dietary lipid
Recycling of bile acids and salts
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
Transport of organic anions

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (s) signalling events
Recycling of bile acids and salts

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