UCSF

ZINC03869510

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 23 No

Popular Name: digallate digallate

Find On: PubMed — Wikipedia — Google

CAS Number: 536-08-3

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) 1.45 -6.08 -55.15 5 9 -1 167 321.217 4 ↓

Vendor Notes

Note Type Comments Provided By
Patent Database Links EP0819433; EP1005862; US2005020512 ChEBI
UniProt Database Links FAEB1_ASPFC; FAEB1_ASPFN; FAEB1_ASPFU; FAEB1_ASPOR; FAEB1_ASPTN; FAEB1_NEOFI; FAEB2_ASPFC; FAEB2_ASPFN; FAEB2_ASPFU; FAEB2_ASPOR; FAEB2_ASPTN; FAEB2_NEOFI; FAEB_ASPCL; FAEB_ASPNC; FAEB_EMENI; TAN_ASPOR ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P89582-1-V Human Immunodeficiency Virus Type 2 Integrase (cluster #1 Of 1), Viral Viruses 2500 0.34 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 900 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 600 0.38 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1500 0.35 Binding ≤ 10μM
P89582_9HIV2 P89582 Human Immunodeficiency Virus Type 2 Integrase, 9hiv2 2500 0.34 Binding ≤ 10μM

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