UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indazole 5-[3-[(3S)-1-benzylpyrrolidin-3-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 8 0.34 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 8 0.34 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) 4.72 14.91 -53.99 2 5 1 51 438.53 5 ↓
Hi High (pH 8-9.5) 4.72 12.39 -9.12 1 5 0 50 437.522 5 ↓
Lo Low (pH 4.5-6) 4.72 15.65 -127.15 3 5 2 52 439.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[(3R)-1-benzylpyrrolidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indazole 5-[3-[(3R)-1-benzylpyrrolidin-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 8 0.34 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 8 0.34 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) 4.72 14.71 -56.44 2 5 1 51 438.53 5 ↓
Hi High (pH 8-9.5) 4.72 12.37 -9.38 1 5 0 50 437.522 5 ↓
Lo Low (pH 4.5-6) 4.72 15.46 -121.97 3 5 2 52 439.538 5 ↓

Parameters Provided:

ring.id = 468864
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 = 468864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=468864&filter.purchasability=annotated

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