UCSF

ZINC13142016

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 30th, 2008 24 No

Popular Name: N'-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-1,3-benzodioxole-5-carbohydrazide N'-(5-bromo-2-oxo-1,2-dihydro-3H…

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Other Names:

MFCD01417509

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) 3.01 3.74 -18 2 7 0 93 388.177 2 ↓
Ref Reference (pH 7) 3.01 3.89 -13.44 2 7 0 93 388.177 2 ↓
Hi High (pH 8-9.5) 3.47 2.15 -40.11 1 7 -1 96 387.169 2 ↓
Hi High (pH 8-9.5) 3.47 1.83 -51.18 1 7 -1 96 387.169 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 9700 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80427 Z80427 RKO (Colon Carcinoma) 9700 0.29 Functional ≤ 10μM

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

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