UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-7-yl)piperazin-1-yl]propan-1-one (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 2048 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 2048 0.29 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) 1.85 6.67 -38.65 4 6 1 79 384.891 4 ↓
Hi High (pH 8-9.5) 1.85 6.24 -12.98 3 6 0 78 383.883 4 ↓
Mid Mid (pH 6-8) 1.85 6.97 -92.06 5 6 2 81 385.899 4 ↓

Analogs

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Popular Name: ETHYL 5-BROMO-4-AZAINDOLE-2-CARBOXYLATE ETHYL 5-BROMO-4-AZAINDOLE-2-CARB…

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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) 2.86 4.6 -8.55 1 4 0 55 269.098 3 ↓

Analogs

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Popular Name: 1H-Pyrrolo[3,2-b]pyridine-5-carboxylic acid, 6-chloro-, ethyl ester 1H-Pyrrolo[3,2-b]pyridine-5-carb…

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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) 2.53 4.65 -11.43 1 4 0 55 224.647 3 ↓

Analogs

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Popular Name: 2-Phenyl-4-azaindole 2-Phenyl-4-azaindole

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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) 2.93 6.19 -8.37 1 2 0 29 194.237 1 ↓
Mid Mid (pH 6-8) 2.93 6.62 -30.42 2 2 1 30 195.245 1 ↓

Analogs

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Popular Name: 1H-Pyrrolo[3,2-b]pyridine-2-carbaldehyde 1H-Pyrrolo[3,2-b]pyridine-2-carb…

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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) 1.29 2.22 -12.44 1 3 0 46 146.149 1 ↓
Lo Low (pH 4.5-6) 1.29 2.67 -35.93 2 3 1 47 147.157 1 ↓

Parameters Provided:

ring.id = 258129
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 = 258129 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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