UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[(2-chloro-6-methyl-phenyl)sulfonylamino]-3-[[(5S)-5-[4-(1H-imidazol-2-ylamino)butyl]4,5-dihy (2S)-2-[(2-chloro-6-methyl-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 390 0.26 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 390 0.26 Functional ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 7 0.33 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 390 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 7.1 0.33 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 7.1 0.33 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 390 0.26 Functional ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 390 0.26 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 390 0.26 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) -0.23 6.58 -62.75 5 12 0 179 527.003 13 ↓
Hi High (pH 8-9.5) -0.23 6.1 -50.41 4 12 -1 178 525.995 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-chloro-6-methyl-phenyl)sulfonylamino]-3-[[(5R)-5-[4-(1H-imidazol-2-ylamino)butyl]4,5-dihy (2S)-2-[(2-chloro-6-methyl-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 390 0.26 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 390 0.26 Functional ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 7 0.33 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 390 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 7.1 0.33 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 7.1 0.33 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 390 0.26 Functional ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 390 0.26 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 390 0.26 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) -0.23 6.58 -63.72 5 12 0 179 527.003 13 ↓
Hi High (pH 8-9.5) -0.23 6.1 -49.75 4 12 -1 178 525.995 13 ↓

Parameters Provided:

ring.id = 11525
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 = 11525 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11525&filter.purchasability=annotated

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