UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13455558
13455558
33716798
33716798

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Popular Name: ARG-GLY-ASP-SER ARG-GLY-ASP-SER

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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 1), Eukaryotic Eukaryotes 9600 0.23 Binding ≤ 10μM
ITA5-2-E Fibronectin Receptor Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.26 Binding ≤ 10μM
ITB1-2-E Fibronectin Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.26 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9600 0.23 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.25 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.25 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) -5.37 -4.78 -154.71 12 15 0 279 433.422 15 ↓
Hi High (pH 8-9.5) -5.37 -5.12 -121.45 11 15 -1 277 432.414 15 ↓
Lo Low (pH 4.5-6) -5.37 -6.79 -127.6 13 15 1 276 434.43 15 ↓

Analogs

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Popular Name: (2S)-2-[[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]butanedioic (2S)-2-[[2-[[(2S)-2-amino-5-guan…

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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 1), Eukaryotic Eukaryotes 76 0.42 Binding ≤ 10μM
ITA5-2-E Fibronectin Receptor Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 510 0.37 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.42 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) -4.93 -2.53 -153.33 10 12 0 232 346.344 11 ↓

Analogs

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Popular Name: Cilengitide Cilengitide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA5-2-E Fibronectin Receptor Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.26 Binding ≤ 10μM
ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.29 Binding ≤ 10μM
ITB5-1-E Integrin Beta-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.29 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 19 0.26 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) -1.75 -11.08 -77.02 9 15 0 240 588.666 10 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 3600 0.36 Functional ≤ 10μM
ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.36 Functional ≤ 10μM
ACHB4-1-E Neuronal Acetylcholine Receptor Protein Beta-4 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.36 Functional ≤ 10μM
ITA5-1-E Fibronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.36 Functional ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 2), Other Other 9800 0.33 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) 4.21 2.69 -32.46 1 3 1 30 308.829 3 ↓

Analogs

57206
57206

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Popular Name: Bupropion hydrochloride Bupropion hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 1000 0.53 Binding ≤ 10μM
ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 1000 0.53 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6970 0.45 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 945 0.53 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.50 Functional ≤ 10μM
ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.50 Functional ≤ 10μM
ACHB4-1-E Neuronal Acetylcholine Receptor Protein Beta-4 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.50 Functional ≤ 10μM
ITA5-1-E Fibronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.50 Functional ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 1800 0.50 Binding ≤ 10μM
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 7900 0.45 Functional ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 1800 0.50 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 900 0.53 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) 3.42 7 -38.47 2 2 1 34 240.754 4 ↓
Hi High (pH 8-9.5) 3.42 5.84 -6.53 1 2 0 29 239.746 4 ↓

Analogs

20228
20228

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Popular Name: Bupropion hydrochloride Bupropion hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 1000 0.53 Binding ≤ 10μM
ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 1000 0.53 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6970 0.45 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 945 0.53 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.50 Functional ≤ 10μM
ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.50 Functional ≤ 10μM
ACHB4-1-E Neuronal Acetylcholine Receptor Protein Beta-4 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.50 Functional ≤ 10μM
ITA5-1-E Fibronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.50 Functional ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 1800 0.50 Binding ≤ 10μM
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 7900 0.45 Functional ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 1800 0.50 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 900 0.53 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) 3.42 7 -38.52 2 2 1 34 240.754 4 ↓
Hi High (pH 8-9.5) 3.42 5.94 -8.03 1 2 0 29 239.746 4 ↓

Parameters Provided:

annotation.name = ITA5_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ITA5\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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