UCSF

ZINC02583632

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 17 Yes

CAS Numbers: 14419-78-4 , 147-94-4 , 32747-18-5 , 6018-48-0 , 65-46-3 , [65-46-3]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -1.93 -7.18 -21.57 5 8 0 131 243.219 2

Vendor Notes

Note Type Comments Provided By
Mp [°C] 210 - 217 Acros Organics
UniProt Database Links 5N3BA_XENLA; 5N3BB_XENLA; 5NT3B_CHICK; 5NT3B_DROME; 5NT3B_HUMAN; 5NT3B_MOUSE; 5NT3B_RAT; ABC3A_HUMAN; ABC3B_HUMAN; ABC3C_GORGO; ABC3C_HUMAN; ABC3D_HUMAN; ABC3F_HUMAN; ABC3G_CHLAE; ABC3G_ERYPA; ABC3G_GORGO; ABC3G_HUMAN; ABC3G_LAGLA; ABC3G_MACFA; ABC3G_MACM ChEBI
Purity 95% Fluorochem
Purity 97% APIChem
Melting_Point ca 215? dec. Alfa-Aesar
Melting_Point ca 215° dec. Alfa-Aesar
PUBCHEM_PATENT_ID EP0339075A1; EP0339075B1; EP0360626A1; EP0934331A2; US4963469; US5190926; US5470838; US5583117; US5677441; US5747319; US5756704; US5916556; WO1989003837A1; WO1998004714A1; WO1998006877A2; WO1998008856A2 IBM Patent Data
PUBCHEM_PATENT_ID EP0747389A1; US5763418 IBM Patent Data
Patent Database Links EP1473299; EP1762611; EP1800675; EP1840132; EP1847274; EP1870103; EP1881020; US2002155065; US2004176570; US2005020521; US2005070571; US2005070575; US2005101776; US2006199840; US2007189991; US2007202120; US2007202499; US2007224210; US2007232572; US20072386 ChEBI
Target Others Selleck Chemicals
Reactome Database Links REACT_1054; REACT_1236; REACT_1268; REACT_1504; REACT_1547; REACT_2062; REACT_2162; REACT_22212; REACT_22395; REACT_358; REACT_376; REACT_714; REACT_806; REACT_958; REACT_982 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 80 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 80 0.58 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Pyrimidine catabolism
Pyrimidine salvage reactions
Transport of nucleosides and free purine and pyrimidine bases across the plasma

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