UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3-bromophenyl)sulfonyl-dimethoxy-BLAHone (3-bromophenyl)sulfonyl-dimethox…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 54 0.32 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 54 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) 3.72 7.28 -12.55 0 7 0 76 521.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromophenyl)sulfonyl-dimethoxy-BLAHone (3-bromophenyl)sulfonyl-dimethox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 54 0.32 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 54 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) 3.72 7.39 -11.64 0 7 0 76 521.433 4 ↓

Analogs

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Popular Name: 4-(dimethoxy-oxo-BLAHyl)sulfonylbenzonitrile 4-(dimethoxy-oxo-BLAHyl)sulfonyl…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 82 0.30 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 82 0.30 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) 2.69 7.05 -13.8 0 8 0 100 467.547 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(dimethoxy-oxo-BLAHyl)sulfonylbenzonitrile 4-(dimethoxy-oxo-BLAHyl)sulfonyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 82 0.30 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 82 0.30 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) 2.69 7.17 -12.46 0 8 0 100 467.547 4 ↓

Analogs

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Popular Name: dimethoxy-(p-tolylsulfonyl)BLAHone dimethoxy-(p-tolylsulfonyl)BLAHone

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 84 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 84 0.31 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 84 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) 3.39 7.42 -14.57 0 7 0 76 456.564 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromophenyl)sulfonyl-dimethoxy-BLAHone (4-bromophenyl)sulfonyl-dimethox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 92 0.31 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 92 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) 3.75 7.28 -11.27 0 7 0 76 521.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromophenyl)sulfonyl-dimethoxy-BLAHone (4-bromophenyl)sulfonyl-dimethox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 92 0.31 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 92 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) 3.75 7.39 -10.59 0 7 0 76 521.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethoxy-(m-tolylsulfonyl)BLAHone dimethoxy-(m-tolylsulfonyl)BLAHone

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 104 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 104 0.31 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 104 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) 3.36 7.41 -14.71 0 7 0 76 456.564 4 ↓

Analogs

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Popular Name: benzenesulfonyl-dimethoxy-BLAHone benzenesulfonyl-dimethoxy-BLAHone

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 244 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 244 0.30 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 244 0.30 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) 2.94 6.67 -12.48 0 7 0 76 442.537 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenesulfonyl-dimethoxy-BLAHone benzenesulfonyl-dimethoxy-BLAHone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 244 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 244 0.30 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 244 0.30 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) 2.94 6.76 -11.93 0 7 0 76 442.537 4 ↓

Parameters Provided:

ring.id = 225064
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 = 225064 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=225064&filter.purchasability=annotated

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