UCSF

ZINC06091643

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2006 11 No

Popular Name: 1H-pyrrole-2-carbaldehyde thiosemicarbazone 1H-pyrrole-2-carbaldehyde thiose…

Find On: PubMed — Wikipedia — Google

CAS Number: 433215-03-3

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) 1.04 2.13 -15.39 4 4 0 66 168.225 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 210 - 212 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-5-F Tyrosinase (cluster #5 Of 8), Fungal Fungi 8000 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYRO_AGABI O42713 Tyrosinase, Agabi 8000 0.65 Binding ≤ 10μM

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

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