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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36151606
36151606
36151611
36151611
36151615
36151615

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-[(Z)-[(3aS,7aS)-3-cyano-3a,4,5,6,7,7a-hexahydrobenzothiophen-2-yl]iminomethyl]-2-furyl]-2-chlor 4-[5-[(Z)-[(3aS,7aS)-3-cyano-3a,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 5600 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 2400 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) 5.24 11.89 -50.5 0 5 -1 89 411.89 4 ↓
Lo Low (pH 4.5-6) 5.24 12.88 -70.61 1 5 0 91 412.898 4 ↓
Lo Low (pH 4.5-6) 5.24 12.97 -69.74 1 5 0 91 412.898 4 ↓

Analogs

36151611
36151611
36151615
36151615
36151601
36151601

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-[(Z)-[(3aR,7aS)-3-cyano-3a,4,5,6,7,7a-hexahydrobenzothiophen-2-yl]iminomethyl]-2-furyl]-2-chlor 4-[5-[(Z)-[(3aR,7aS)-3-cyano-3a,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 5600 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 2400 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) 5.24 11.74 -50.56 0 5 -1 89 411.89 4 ↓
Lo Low (pH 4.5-6) 5.24 12.76 -70.8 1 5 0 91 412.898 4 ↓
Lo Low (pH 4.5-6) 5.24 12.9 -69.57 1 5 0 91 412.898 4 ↓

Analogs

36151615
36151615
36151601
36151601
36151606
36151606

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-[(Z)-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydrobenzothiophen-2-yl]iminomethyl]-2-furyl]-2-chlor 4-[5-[(Z)-[(3aS,7aR)-3-cyano-3a,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 5600 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 2400 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) 5.24 11.61 -49.93 0 5 -1 89 411.89 4 ↓
Lo Low (pH 4.5-6) 5.24 12.79 -71.59 1 5 0 91 412.898 4 ↓

Analogs

36151601
36151601
36151606
36151606

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-[(Z)-[(3aR,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydrobenzothiophen-2-yl]iminomethyl]-2-furyl]-2-chlor 4-[5-[(Z)-[(3aR,7aR)-3-cyano-3a,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 5600 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 2400 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) 5.24 11.99 -50.94 0 5 -1 89 411.89 4 ↓
Lo Low (pH 4.5-6) 5.24 12.84 -71.81 1 5 0 91 412.898 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7aS)-2-[[5-[(4-bromopyrazol-1-yl)methyl]-2-furoyl]amino]-3a,4,5,6,7,7a-hexahydrobenzothiophene- (3aR,7aS)-2-[[5-[(4-bromopyrazol…

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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) 4.34 11.18 -11.3 1 7 0 86 494.411 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aS)-2-[[5-[(4-bromopyrazol-1-yl)methyl]-2-furoyl]amino]-3a,4,5,6,7,7a-hexahydrobenzothiophene- (3aS,7aS)-2-[[5-[(4-bromopyrazol…

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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) 4.34 11.15 -11.47 1 7 0 86 494.411 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7aR)-2-[[5-[(4-bromopyrazol-1-yl)methyl]-2-furoyl]amino]-3a,4,5,6,7,7a-hexahydrobenzothiophene- (3aR,7aR)-2-[[5-[(4-bromopyrazol…

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Activity (Go SEA)

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) 4.34 11.17 -11.7 1 7 0 86 494.411 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-[[5-[(4-bromopyrazol-1-yl)methyl]-2-furoyl]amino]-3a,4,5,6,7,7a-hexahydrobenzothiophene- (3aS,7aR)-2-[[5-[(4-bromopyrazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.34 11.14 -11.55 1 7 0 86 494.411 7 ↓

Parameters Provided:

ring.id = 73245
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 = 73245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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