UCSF

ZINC38145807

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 4th, 2010 34 No

Popular Name: Chicoric acid Chicoric acid

Find On: PubMed — Wikipedia — Google

CAS Number: 70831-56-0

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) 1.27 4.82 -135 4 12 -2 214 472.358 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 80 0.29 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 800 0.25 Binding ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 810 0.25 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 5300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 200 0.28 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1100 0.25 Binding ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 810 0.25 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 5300 0.22 Functional ≤ 10μM

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