UCSF

ZINC66122861

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 40 No

Popular Name: N-[7-(4-fluorophenyl)quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide N-[7-(4-fluorophenyl)quinazolin-…

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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) 6.17 14 -47.56 1 9 -1 132 574.639 10 ↓
Lo Low (pH 4.5-6) 6.17 14.45 -19.84 2 9 0 130 575.647 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 3000 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members
The NLRP1 inflammasome

Rings

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

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