UCSF

ZINC13556374

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 37 No

Popular Name: Isochlorogenic acid C Isochlorogenic acid C

Find On: PubMed — Wikipedia — Google

CAS Numbers: 32451-88-0 , 57378-72-0 , [32451-88-0] , [57378-72-0]

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) 1.21 1.52 -60.22 6 12 -1 214 515.447 9 ↓

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 500 0.24 Binding ≤ 10μM
Q7ZJM1-5-V Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral Viruses 700 0.23 Binding ≤ 10μM
Q7ZJM1-5-V Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral Viruses 1400 0.22 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 0.24 Binding ≤ 1μM
P89582_9HIV2 P89582 Human Immunodeficiency Virus Type 2 Integrase, 9hiv2 500 0.24 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1300 0.22 Binding ≤ 10μM
P89582_9HIV2 P89582 Human Immunodeficiency Virus Type 2 Integrase, 9hiv2 500 0.24 Binding ≤ 10μM

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