UCSF

ZINC00080492

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 No

Popular Name: 2-Chlorobenzaldehyde thiosemicarbazone 2-Chlorobenzaldehyde thiosemicar…

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CAS Number: 5706-78-5

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) 2.51 5.2 -11.44 3 3 0 50 213.693 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 210 - 212 Enamine Building Blocks
MP 210...212 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Melting_Point ca 210? dec. Alfa-Aesar
Melting_Point ca 210° dec. Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-5-O B16 (Melanoma Cells) (cluster #5 Of 7), Other Other 1400 0.63 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 1400 0.63 Functional ≤ 10μM

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

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