UCSF

ZINC44430326

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 34 No

Popular Name: 6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-(4-methylpiperazin-1-yl)benzenecarbohydroxa 6-bromo-2-[(4-but-2-ynoxyphenyl)…

Find On: PubMed — Wikipedia — Google

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) 3.51 8.14 -69.31 3 9 1 104 552.471 7 ↓
Hi High (pH 8-9.5) 3.51 6.99 -75.33 1 9 -1 105 550.455 7 ↓
Mid Mid (pH 6-8) 3.51 9.36 -112.57 2 9 0 106 551.463 7 ↓
Mid Mid (pH 6-8) 3.51 5.77 -24.27 2 9 0 102 551.463 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 25 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 25 0.31 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 25 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activated NOTCH1 Transmits Signal to the Nucleus
Collagen degradation
Constitutive Signaling by NOTCH1 HD Domain Mutants
Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants
Constitutive Signaling by NOTCH1 PEST Domain Mutants
Constitutive Signaling by NOTCH1 t(7;9)(NOTCH1:M1580_K2555) Translocation Mutant
Growth hormone receptor signaling
Nuclear signaling by ERBB4
Regulated proteolysis of p75NTR
Release of Hh-Np from the secreting cell
Signaling by EGFR
TNF signaling

Rings

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

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