UCSF

ZINC13683503

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 28 Yes

Popular Name: 2-[3-[(2-chlorophenyl)methylcarbamoylamino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic 2-[3-[(2-chlorophenyl)methylcarb…

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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) 2.56 5.02 -52.17 4 9 -1 147 419.826 5 ↓
Hi High (pH 8-9.5) 3.02 3.17 -117.17 3 9 -2 150 418.818 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
POLG-1-V Genome Polyprotein (cluster #1 Of 3), Viral Viruses 100 0.35 Binding ≤ 10μM
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 9300 0.25 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 800 0.30 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 1), Viral Viruses 3100 0.28 Functional ≤ 10μM
Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 3100 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 170 0.34 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 130 0.34 Binding ≤ 1μM
POLG_HCV1 P26664 Hepatitis C Virus Polyprotein, Hcv1 100 0.35 Binding ≤ 1μM
Z50643 Z50643 Hepatitis C Virus 170 0.34 Binding ≤ 10μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 130 0.34 Binding ≤ 10μM
POLG_HCV1 P26664 Hepatitis C Virus Polyprotein, Hcv1 100 0.35 Binding ≤ 10μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 3100 0.28 Functional ≤ 10μM
Z80169 Z80169 Huh-7 (Hepatocellular Carcinoma) 3100 0.28 Functional ≤ 10μM

Rings

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

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