UCSF

ZINC13477202

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 22 No

Popular Name: 3-(5-chloro-2-pyridyl)-1-[2-(1H-indol-3-yl)ethyl]thiourea 3-(5-chloro-2-pyridyl)-1-[2-(1H-…

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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) 3.89 9.67 -18.25 3 4 0 53 330.844 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80420-2-O RBL-2H3 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other Other 4900 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80420 Z80420 RBL-2H3 (Basophilic Leukemia Cells) 4900 0.34 Functional ≤ 10μM

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

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