UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3990443
3990443

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Popular Name: (4R)-2-amino-4-(3-bromo-4,5-dimethoxy-phenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile (4R)-2-amino-4-(3-bromo-4,5-dime…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 5 0.43 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 14 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 14 0.41 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 5 0.43 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) 3.50 6.28 -12.73 3 6 0 93 426.27 3 ↓

Analogs

3990443
3990443

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-4-(3-bromo-4,5-dimethoxy-phenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile (4S)-2-amino-4-(3-bromo-4,5-dime…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 5 0.43 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 14 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 14 0.41 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 5 0.43 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) 3.50 6.29 -12.28 3 6 0 93 426.27 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-4-(3-bromo-4,5-dimethoxy-phenyl)-3-cyano-4H-pyrano[2,3-e]indole-7-carboxylic (4R)-2-amino-4-(3-bromo-4,5-dime…

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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) 2.80 7.54 -48.22 2 8 -1 123 469.271 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-4-(3-bromo-4,5-dimethoxy-phenyl)-3-cyano-4H-pyrano[2,3-e]indole-7-carboxylic (4S)-2-amino-4-(3-bromo-4,5-dime…

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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) 2.80 7.54 -48.75 2 8 -1 123 469.271 3 ↓

Analogs

40767241
40767241

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Popular Name: (4R)-2-amino-4-(3-nitrophenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile (4R)-2-amino-4-(3-nitrophenyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 68 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80712 Z80712 T47D (Breast Carcinoma Cells) 68 0.40 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) 2.85 7.05 -12.75 3 7 0 121 332.319 2 ↓

Analogs

40767238
40767238

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-4-(3-nitrophenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile (4S)-2-amino-4-(3-nitrophenyl)-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 68 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80712 Z80712 T47D (Breast Carcinoma Cells) 68 0.40 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) 2.85 7.05 -12.73 3 7 0 121 332.319 2 ↓

Parameters Provided:

ring.id = 14659
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 = 14659 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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