UCSF

ZINC16951624

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 11th, 2008 13 No

Popular Name: 4-(2-Amino-thiazol-4-yl)-phenol 4-(2-Amino-thiazol-4-yl)-phenol

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CAS Numbers: 57634-55-6 , [57634-55-6]

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) 1.67 1.64 -11.49 3 3 0 59 192.243 1 ↓
Mid Mid (pH 6-8) 1.67 1.97 -35.34 4 3 1 60 193.251 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.36e+00 g/l DrugBank-experimental
MP 198-200° Matrix Scientific
MP 203 - 205 Enamine Building Blocks
MP 203...205 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
F16P1-1-E Fructose-1,6-bisphosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
F16P1_PIG P00636 Fructose-1,6-bisphosphatase, Pig 1100 0.64 Binding ≤ 10μM

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

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