UCSF

ZINC17130448

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 15th, 2008 25 No

Popular Name: USAN) USAN)

Find On: PubMed — Wikipedia — Google

CAS Numbers: 63198-97-0 , 72301-78-1 , 72301-79-2

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) 2.57 5.22 -13.89 3 7 0 111 358.423 4 ↓
Ref Reference (pH 7) 2.57 5.22 -14.35 3 7 0 111 358.423 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50078-1-O Human Rhinovirus 45 (cluster #1 Of 1), Other Other 250 0.37 Functional ≤ 10μM
Z50085-1-O Human Rhinovirus Sp. (cluster #1 Of 1), Other Other 40 0.41 Functional ≤ 10μM
Z50088-1-O Human Rhinovirus 9 (cluster #1 Of 1), Other Other 38 0.42 Functional ≤ 10μM
Z50091-1-O Human Rhinovirus 41 (cluster #1 Of 1), Other Other 27 0.42 Functional ≤ 10μM
Z50093-1-O Human Rhinovirus 63 (cluster #1 Of 1), Other Other 27 0.42 Functional ≤ 10μM
Z50094-1-O Human Rhinovirus 70 (cluster #1 Of 1), Other Other 110 0.39 Functional ≤ 10μM
Z50095-1-O Human Rhinovirus 86 (cluster #1 Of 1), Other Other 140 0.38 Functional ≤ 10μM
Z50130-1-O Human Rhinovirus 15 (cluster #1 Of 1), Other Other 42 0.41 Functional ≤ 10μM
Z50132-1-O Human Rhinovirus 39 (cluster #1 Of 1), Other Other 28 0.42 Functional ≤ 10μM
Z50135-1-O Human Rhinovirus 85 (cluster #1 Of 1), Other Other 33 0.42 Functional ≤ 10μM
Z50617-1-O Human Coxsackievirus B3 (cluster #1 Of 2), Other Other 700 0.34 Functional ≤ 10μM
Z50620-1-O Human Poliovirus 3 (cluster #1 Of 1), Other Other 40 0.41 Functional ≤ 10μM
Z50622-1-O Human Rhinovirus 1B (cluster #1 Of 2), Other Other 40 0.41 Functional ≤ 10μM
Z50670-1-O Human Poliovirus 2 (cluster #1 Of 1), Other Other 60 0.40 Functional ≤ 10μM
Z50674-1-O Human Rhinovirus 2 (cluster #1 Of 1), Other Other 26 0.42 Functional ≤ 10μM
Z50675-1-O Human Rhinovirus 89 (cluster #1 Of 1), Other Other 100 0.39 Functional ≤ 10μM
Z50679-2-O Human Rhinovirus 14 (cluster #2 Of 2), Other Other 110 0.39 Functional ≤ 10μM
Z50792-1-O Human Rhinovirus 29 (cluster #1 Of 1), Other Other 29 0.42 Functional ≤ 10μM
Z50793-1-O Human Rhinovirus 72 (cluster #1 Of 1), Other Other 720 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50617 Z50617 Human Coxsackievirus B3 1500 0.33 Functional ≤ 10μM
Z50670 Z50670 Human Poliovirus 2 60 0.40 Functional ≤ 10μM
Z50620 Z50620 Human Poliovirus 3 40 0.41 Functional ≤ 10μM
Z50679 Z50679 Human Rhinovirus 14 110 0.39 Functional ≤ 10μM
Z50130 Z50130 Human Rhinovirus 15 42 0.41 Functional ≤ 10μM
Z50622 Z50622 Human Rhinovirus 1B 40 0.41 Functional ≤ 10μM
Z50674 Z50674 Human Rhinovirus 2 26 0.42 Functional ≤ 10μM
Z50792 Z50792 Human Rhinovirus 29 29 0.42 Functional ≤ 10μM
Z50132 Z50132 Human Rhinovirus 39 28 0.42 Functional ≤ 10μM
Z50091 Z50091 Human Rhinovirus 41 27 0.42 Functional ≤ 10μM
Z50078 Z50078 Human Rhinovirus 45 250 0.37 Functional ≤ 10μM
Z50093 Z50093 Human Rhinovirus 63 27 0.42 Functional ≤ 10μM
Z50094 Z50094 Human Rhinovirus 70 110 0.39 Functional ≤ 10μM
Z50793 Z50793 Human Rhinovirus 72 720 0.34 Functional ≤ 10μM
Z50135 Z50135 Human Rhinovirus 85 33 0.42 Functional ≤ 10μM
Z50095 Z50095 Human Rhinovirus 86 140 0.38 Functional ≤ 10μM
Z50675 Z50675 Human Rhinovirus 89 100 0.39 Functional ≤ 10μM
Z50088 Z50088 Human Rhinovirus 9 38 0.42 Functional ≤ 10μM
Z50085 Z50085 Human Rhinovirus Sp. 40 0.41 Functional ≤ 10μM

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

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