UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: MI MI

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BIRC5-1-E Baculoviral IAP Repeat-containing Protein 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.32 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) 6.24 -0.77 -7.24 1 3 0 50 518.088 3 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)indole 1-(4-chlorophenyl)indole

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BIRC5-2-E Baculoviral IAP Repeat-containing Protein 5 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.46 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) 4.18 2.1 -4.54 0 1 0 4 227.694 1 ↓

Analogs

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Popular Name: TCS PIM-1 1 TCS PIM-1 1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BIRC5-1-E Baculoviral IAP Repeat-containing Protein 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 5700 0.32 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.44 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) 4.66 5.32 -48.47 1 4 -1 80 366.194 2 ↓
Mid Mid (pH 6-8) 4.66 6.09 -120.19 0 4 -2 83 365.186 2 ↓
Mid Mid (pH 6-8) 4.20 7.57 -36.94 1 4 -1 80 366.194 2 ↓

Analogs

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Popular Name: (3-chlorophenyl)-(2-naphthyl)amine (3-chlorophenyl)-(2-naphthyl)amine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BIRC5-2-E Baculoviral IAP Repeat-containing Protein 5 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 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) 5.77 0.54 -4.75 1 1 0 12 253.732 2 ↓

Parameters Provided:

annotation.name = BIRC5_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 'BIRC5\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=BIRC5_HUMAN&filter.purchasability=purchasable

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