UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49942337
49942337
60066931
60066931
60066956
60066956
14976048
14976048

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Popular Name: N-[4-[(1,1-dimethyl-2-phenylsulfanyl-ethyl)amino]-3-nitro-phenyl]sulfonyl-4-(4,4-dimethyl-1-piperidy N-[4-[(1,1-dimethyl-2-phenylsulf…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BAD-1-E Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic Eukaryotes 360 0.22 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 67 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 67 0.24 Binding ≤ 1μM
BAD_HUMAN Q92934 Bcl2-antagonist Of Cell Death (BAD), Human 0.8 0.31 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 67 0.24 Binding ≤ 10μM
BAD_HUMAN Q92934 Bcl2-antagonist Of Cell Death (BAD), Human 0.8 0.31 Binding ≤ 10μM

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) 6.38 11.38 -60.45 1 9 -1 131 595.767 10 ↓
Lo Low (pH 4.5-6) 6.38 11.62 -51.27 3 9 1 129 597.783 10 ↓

Parameters Provided:

ring.id = 78909
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 78909 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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