UCSF

ZINC18089664

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2008 16 No

Popular Name: FDA FDA

Find On: PubMed — Wikipedia — Google

CAS Number: 87-33-2

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) 1.21 3.85 -4.55 0 10 0 129 236.136 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0123346A2; EP0181182A2; EP0294084A2; EP0294893A2; EP0294894A2; EP0548367B1; EP0667883A1; EP0667883B1; EP0755414B1; EP0833605A1; EP1022645A2; US3970002; US4025448; US4049843; US4499140; US4503127; US4537783; US4591531; US4631273; US4631308; US4636437; US IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102233-1-O Artery (cluster #1 Of 1), Other Other 420 0.56 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 4700 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102233 Z102233 Artery 420 0.56 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 4700 0.47 Functional ≤ 10μM

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

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