UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26145936
26145936
26145943
26145943
26145951
26145951

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-benzyloxycarbonylamino-3-[[5-[(1R,2S)-2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropy (2S)-2-benzyloxycarbonylamino-3-…

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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 2450 0.22 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2450 0.22 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 60 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 41 0.29 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 2450 0.22 Binding ≤ 10μM
Z104292 Z104292 Integrin Alpha-V/beta-3 41 0.29 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 2450 0.22 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) 1.59 8.04 -57.85 4 11 -1 161 512.568 10 ↓
Mid Mid (pH 6-8) 1.59 7.84 -80.11 5 11 0 163 513.576 11 ↓
Lo Low (pH 4.5-6) 1.59 9.1 -72.61 5 11 0 163 513.576 10 ↓

Analogs

26145943
26145943
26145951
26145951
26145929
26145929

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-benzyloxycarbonylamino-3-[[5-[(1S,2S)-2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropy (2S)-2-benzyloxycarbonylamino-3-…

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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 2450 0.22 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2450 0.22 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 60 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 41 0.29 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 2450 0.22 Binding ≤ 10μM
Z104292 Z104292 Integrin Alpha-V/beta-3 41 0.29 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 2450 0.22 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) 1.59 8.01 -56.85 4 11 -1 161 512.568 10 ↓
Mid Mid (pH 6-8) 1.59 7.85 -79.99 5 11 0 163 513.576 11 ↓
Lo Low (pH 4.5-6) 1.59 9.09 -72.71 5 11 0 163 513.576 10 ↓

Analogs

26145951
26145951
26145936
26145936

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-benzyloxycarbonylamino-3-[[5-[(1R,2R)-2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropy (2S)-2-benzyloxycarbonylamino-3-…

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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 2450 0.22 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2450 0.22 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 60 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 41 0.29 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 2450 0.22 Binding ≤ 10μM
Z104292 Z104292 Integrin Alpha-V/beta-3 41 0.29 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 2450 0.22 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) 1.59 8.01 -56.96 4 11 -1 161 512.568 10 ↓
Mid Mid (pH 6-8) 1.59 7.85 -80.64 5 11 0 163 513.576 11 ↓
Lo Low (pH 4.5-6) 1.59 9.08 -73.25 5 11 0 163 513.576 10 ↓

Analogs

26145943
26145943

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-benzyloxycarbonylamino-3-[[5-[(1S,2R)-2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropy (2S)-2-benzyloxycarbonylamino-3-…

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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 2450 0.22 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2450 0.22 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 60 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 41 0.29 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 2450 0.22 Binding ≤ 10μM
Z104292 Z104292 Integrin Alpha-V/beta-3 41 0.29 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 2450 0.22 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) 1.59 8.03 -58.02 4 11 -1 161 512.568 10 ↓
Mid Mid (pH 6-8) 1.59 7.85 -79.2 5 11 0 163 513.576 11 ↓
Lo Low (pH 4.5-6) 1.59 9.1 -72.13 5 11 0 163 513.576 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 15-[ethyl(methyl)dispiro[BLAH]carbonyl]oxypentadecanoic 15-[ethyl(methyl)dispiro[BLAH]ca…

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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) 8.85 21.27 -58.95 2 9 0 114 643.91 18 ↓
Hi High (pH 8-9.5) 8.85 20.39 -48.32 1 9 -1 113 642.902 18 ↓
Lo Low (pH 4.5-6) 8.85 19.29 -26.74 3 9 1 111 644.918 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 16-[ethyl(methyl)dispiro[BLAH]carbonyl]oxyhexadecanoic 16-[ethyl(methyl)dispiro[BLAH]ca…

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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) 9.05 22.05 -59.2 2 9 0 114 657.937 19 ↓
Hi High (pH 8-9.5) 9.05 21.17 -48.3 1 9 -1 113 656.929 19 ↓
Lo Low (pH 4.5-6) 9.05 20.07 -26.74 3 9 1 111 658.945 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 16-[ethyl(methyl)dispiro[BLAH]carbonyl]oxyhexadecanoic 16-[ethyl(methyl)dispiro[BLAH]ca…

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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) 9.05 22.12 -61.21 2 9 0 114 657.937 19 ↓
Hi High (pH 8-9.5) 9.05 20.71 -51.99 1 9 -1 113 656.929 19 ↓
Lo Low (pH 4.5-6) 9.05 20.14 -28.05 3 9 1 111 658.945 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-methyl S-methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 624 0.33 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 155 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 624 0.33 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 155 0.37 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 624 0.33 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 155 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) 5.14 12.94 -8.97 1 4 0 45 367.518 2 ↓

Parameters Provided:

ring.id = 148965
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 = 148965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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