UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-chloro-1-(3,4-dichlorophenyl)-4-(dimethylamino)-3-pyrroline-2,5-quinone 3-chloro-1-(3,4-dichlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2LA1-1-E Bcl-2-related Protein A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.47 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) 3.19 6.81 -5.88 0 4 0 42 319.575 2 ↓

Analogs

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Popular Name: 3-chloro-1-(3,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione 3-chloro-1-(3,4-dichlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2LA1-1-E Bcl-2-related Protein A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.37 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) 3.08 6.53 -4.22 0 5 0 46 374.655 2 ↓

Analogs

726180
726180

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Popular Name: 3-chloro-1-(3-chlorophenyl)-4-(4-methyl-1-piperazinyl)-1H-pyrrole-2,5-dione 3-chloro-1-(3-chlorophenyl)-4-(4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2LA1-1-E Bcl-2-related Protein A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.36 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) 2.45 6.07 -5.28 0 5 0 46 340.21 2 ↓

Analogs

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Popular Name: 3-chloro-1-(3,4-dichlorophenyl)-4-morpholin-4-yl-1H-pyrrole-2,5-dione 3-chloro-1-(3,4-dichlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2LA1-1-E Bcl-2-related Protein A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.39 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) 3.04 -0.83 -4.67 0 5 0 51 361.612 2 ↓

Analogs

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Popular Name: 2-(6,7-dihydroxy-5-isopropyl-3-methyl-1,4-dioxo-2-naphthyl)-6,7-dihydroxy-5-isopropyl-3-methyl-napht 2-(6,7-dihydroxy-5-isopropyl-3-m…

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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 630 0.24 Binding ≤ 10μM
B2LA1-1-E Bcl-2-related Protein A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2170 0.22 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.25 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.24 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1460 0.23 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) 4.21 5.79 -51.8 3 8 -1 152 489.5 3 ↓
Mid Mid (pH 6-8) 4.21 6.59 -87.22 2 8 -2 155 488.492 3 ↓
Mid Mid (pH 6-8) 4.21 5.67 -44.87 3 8 -1 152 489.5 3 ↓

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 ↓

Parameters Provided:

target.name = B2LA1-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'B2LA1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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