UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-benzylidene-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione 5-benzylidene-1-phenyl-2,4,6(1H,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.36 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.36 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) 1.64 -0.01 -9.49 1 5 0 71 292.294 2 ↓

Analogs

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Popular Name: 1-phenyl-5-[[4-(trifluoromethyl)phenyl]methylene]hexahydropyrimidine-2,4,6-trione 1-phenyl-5-[[4-(trifluoromethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.32 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.32 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) 2.53 2.17 -10.39 1 5 0 71 360.291 3 ↓

Analogs

2181582
2181582

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Popular Name: (5Z)-5-[(1-methylindol-3-yl)methylene]-1-phenyl-hexahydropyrimidine-2,4,6-trione (5Z)-5-[(1-methylindol-3-yl)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4100 0.29 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 4100 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) 2.31 6.05 -54.07 0 6 -1 80 344.35 2 ↓
Lo Low (pH 4.5-6) 1.85 8.7 -11.41 1 6 0 77 345.358 2 ↓

Analogs

6926619
6926619
9109556
9109556

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Popular Name: (5Z)-5-(2-furylmethylene)-1-phenyl-hexahydropyrimidine-2,4,6-trione (5Z)-5-(2-furylmethylene)-1-phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 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) 1.35 4.57 -49.77 0 6 -1 88 281.247 2 ↓
Lo Low (pH 4.5-6) 0.89 6.36 -12.63 1 6 0 85 282.255 2 ↓

Analogs

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Popular Name: (5Z)-5-[(1-methylindol-3-yl)methylene]-1-(1-naphthyl)hexahydropyrimidine-2,4,6-trione (5Z)-5-[(1-methylindol-3-yl)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.31 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.31 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) 3.68 9.65 -57.28 0 6 -1 80 394.41 2 ↓
Lo Low (pH 4.5-6) 3.22 11.43 -14.63 1 6 0 77 395.418 2 ↓

Analogs

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Popular Name: (2S)-2-(tert-butoxycarbonylamino)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxo-pyridazin-4-yl]phenyl]pro (2S)-2-(tert-butoxycarbonylamino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.31 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.31 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) 1.79 3.79 -61.75 2 10 -1 143 432.453 10 ↓

Analogs

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Popular Name: (5Z)-6-hydroxy-5-(1H-indol-3-ylmethylene)-3-(1-naphthyl)pyrimidine-2,4-dione (5Z)-6-hydroxy-5-(1H-indol-3-ylm…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.35 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.35 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) 3.61 7.11 -57.96 1 6 -1 91 380.383 2 ↓
Lo Low (pH 4.5-6) 3.16 9.71 -14.67 2 6 0 88 381.391 2 ↓

Analogs

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Popular Name: (5Z)-5-(1H-indol-3-ylmethylene)-1-phenyl-hexahydropyrimidine-2,4,6-trione (5Z)-5-(1H-indol-3-ylmethylene)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.34 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 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) 1.79 7.01 -10.59 2 6 0 88 331.331 2 ↓

Analogs

2930619
2930619
3209688
3209688
4209186
4209186

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Popular Name: 5-benzylidene-1-(4-chlorophenyl)-hexahydropyrimidine-2,4,6-trione 5-benzylidene-1-(4-chlorophenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.37 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) 2.31 -0.15 -8.12 1 5 0 71 326.739 2 ↓

Analogs

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Popular Name: (S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid (S)-2-(2,6-Dichlorobenzamido)-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 414 0.28 Binding ≤ 10μM
ITB1-1-E Fibronectin Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 414 0.28 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
Z104293-1-O Integrin Alpha-4/beta-1 (cluster #1 Of 1), Other Other 61 0.32 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) 3.78 0.27 -63.3 1 6 -1 87 473.332 8 ↓

Parameters Provided:

target.name = ITA4-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'ITA4-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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