UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[[2-[4-(guanidinomethyl)triazol-1-yl]acetyl]amino]-2-phenyl-acetic (2R)-2-[[2-[4-(guanidinomethyl)t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1780 0.34 Binding ≤ 10μM
ITB5-1-E Integrin Beta-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1780 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITB5_HUMAN P18084 Integrin Beta-5, Human 1780 0.34 Binding ≤ 10μM
ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 1780 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) -1.34 3.54 -83.96 6 10 0 164 331.336 8 ↓

Analogs

52223433
52223433
52223435
52223435

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Popular Name: (2R)-2-[[2-[4-(2-guanidinoethyl)triazol-1-yl]acetyl]amino]-2-phenyl-acetic (2R)-2-[[2-[4-(2-guanidinoethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 4380 0.30 Binding ≤ 10μM
ITB5-1-E Integrin Beta-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 4380 0.30 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 3470 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 3470 0.31 Binding ≤ 10μM
ITB5_HUMAN P18084 Integrin Beta-5, Human 4380 0.30 Binding ≤ 10μM
ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 4380 0.30 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) -0.93 4.22 -83.62 6 10 0 164 345.363 9 ↓

Analogs

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Popular Name: (2R)-2-[[2-[4-(3-guanidinopropyl)triazol-1-yl]acetyl]amino]-2-phenyl-acetic (2R)-2-[[2-[4-(3-guanidinopropyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1020 0.32 Binding ≤ 10μM
ITB5-1-E Integrin Beta-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1020 0.32 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 1350 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 1350 0.32 Binding ≤ 10μM
ITB5_HUMAN P18084 Integrin Beta-5, Human 1020 0.32 Binding ≤ 10μM
ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 1020 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) -0.66 4.99 -87 6 10 0 164 359.39 10 ↓

Analogs

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Popular Name: (2S)-2-[[2-[4-(3-guanidinopropyl)triazol-1-yl]acetyl]amino]-2-phenyl-acetic (2S)-2-[[2-[4-(3-guanidinopropyl…

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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) -0.66 5.07 -81.98 6 10 0 164 359.39 10 ↓

Analogs

52223433
52223433
52223435
52223435

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Popular Name: (2S)-2-[[2-[4-(2-guanidinoethyl)triazol-1-yl]acetyl]amino]-2-phenyl-acetic (2S)-2-[[2-[4-(2-guanidinoethyl)…

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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) -0.93 4.3 -78.95 6 10 0 164 345.363 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[4-(guanidinomethyl)triazol-1-yl]acetyl]amino]-2-phenyl-acetic (2S)-2-[[2-[4-(guanidinomethyl)t…

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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) -1.34 3.46 -79.27 6 10 0 164 331.336 8 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 0.95 2.66 -62.78 4 6 1 87 292.338 5 ↓
Hi High (pH 8-9.5) 0.95 2.4 -18.33 3 6 0 86 291.33 5 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.35 3.41 -58.55 4 6 1 87 288.375 5 ↓
Hi High (pH 8-9.5) 1.35 3.15 -17.18 3 6 0 86 287.367 5 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.35 3.41 -59.32 4 6 1 87 288.375 5 ↓
Hi High (pH 8-9.5) 1.35 3.15 -17.57 3 6 0 86 287.367 5 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-benzyl-N-methyl-acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.03 4.67 -62.72 3 6 1 79 288.375 5 ↓
Hi High (pH 8-9.5) 1.03 4.41 -19.39 2 6 0 77 287.367 5 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(p-tolylmethyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.24 3.25 -57.98 4 6 1 87 288.375 5 ↓
Hi High (pH 8-9.5) 1.24 3 -16.61 3 6 0 86 287.367 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-benzyl-acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 0.79 2.59 -61.14 4 6 1 87 274.348 5 ↓
Hi High (pH 8-9.5) 0.79 2.35 -17.08 3 6 0 86 273.34 5 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-[(2-fluorophenyl)methyl]acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 0.90 2.62 -60.7 4 6 1 87 292.338 5 ↓
Hi High (pH 8-9.5) 0.90 2.35 -18.4 3 6 0 86 291.33 5 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.47 3.12 -62.03 4 6 1 87 308.793 5 ↓
Hi High (pH 8-9.5) 1.47 2.87 -17.9 3 6 0 86 307.785 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-[(2-chlorophenyl)methyl]acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.42 3.01 -59.99 4 6 1 87 308.793 5 ↓
Hi High (pH 8-9.5) 1.42 2.75 -17.59 3 6 0 86 307.785 5 ↓

Parameters Provided:

ring.id = 258470
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 = 258470 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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