UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[(5Z)-5-(4-bromobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionate (2S)-2-[(5Z)-5-(4-bromobenzylide…

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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 5250 0.28 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) 3.74 -0.89 -58.02 0 4 -1 62 447.355 5 ↓

Analogs

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Popular Name: Benzo[d]thiazol-2-yl(2,3,4-trihydroxy-5-(4-phenoxybenzoyl)phenyl)methanone Benzo[d]thiazol-2-yl(2,3,4-trihy…

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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 1110 0.24 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 170 0.27 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.30 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 260 0.26 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 120 0.28 Functional ≤ 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) 5.89 9.85 -135.55 1 7 -2 123 481.485 6 ↓
Mid Mid (pH 6-8) 5.89 8.88 -48.75 2 7 -1 120 482.493 6 ↓
Mid Mid (pH 6-8) 5.89 9.68 -54.61 2 7 -1 120 482.493 6 ↓

Analogs

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Popular Name: 2-(2-((3,5-Dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-1H-indole methanesulfonate 2-(2-((3,5-Dimethyl-1H-pyrrol-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2CL2-1-E Apoptosis Regulator Bcl-W (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
B2L10-1-E Bcl-2-like Protein 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
B2LA1-1-E Bcl-2-related Protein A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
BAD-1-E Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 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) 4.08 8.89 -10.59 2 4 0 54 317.392 3 ↓
Lo Low (pH 4.5-6) 4.08 9.24 -28.77 3 4 1 55 318.4 3 ↓

Analogs

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Popular Name: Gossypol Gossypol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-4-E Aldose Reductase (cluster #4 Of 5), Eukaryotic Eukaryotes 500 0.23 Binding ≤ 10μM
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic Eukaryotes 540 0.23 Binding ≤ 10μM
BAD-1-E Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic Eukaryotes 1710 0.21 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.23 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6543 0.19 Binding ≤ 10μM
MDHC-1-E Malate Dehydrogenase Cytoplasmic (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.19 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 2800 0.20 Binding ≤ 10μM
Q0PJ46-1-E Lactate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2640 0.21 Binding ≤ 10μM
Q6VVP7-1-E Malate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2030 0.21 Binding ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 2210 0.21 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7000 0.19 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 9140 0.19 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 8400 0.19 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1320 0.22 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 3330 0.20 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 3700 0.20 Functional ≤ 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) 6.57 5.14 -19.48 6 8 0 156 518.562 5 ↓
Hi High (pH 8-9.5) 6.57 6.21 -32.82 5 8 0 158 517.554 5 ↓

Parameters Provided:

annotation.name = BAD_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'BAD\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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