UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-furyl-methyl-BLAHamine 2-furyl-methyl-BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 101 0.52 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 300 0.48 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 101 0.52 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.8 0.63 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 90 0.52 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 300 0.48 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 101 0.52 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.8 0.63 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 90 0.52 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 300 0.48 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 300 0.48 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) 0.78 6.38 -15.65 2 8 0 100 255.241 1 ↓

Analogs

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Popular Name: ethyl-(2-furyl)BLAHamine ethyl-(2-furyl)BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 11 0.56 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.50 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 3759 0.38 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 331 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 5 0.58 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 95.09 0.49 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 11.15 0.56 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1.9 0.61 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 65 0.50 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 331 0.45 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 95.09 0.49 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 5 0.58 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1.9 0.61 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 11.15 0.56 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 65 0.50 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 331 0.45 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 331 0.45 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) 1.16 7.23 -15.4 2 8 0 100 269.268 2 ↓

Analogs

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Popular Name: 2-furyl-propyl-BLAHamine 2-furyl-propyl-BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.49 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 613 0.41 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 408 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 10 0.53 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 139 0.46 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 20.23 0.51 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.51 0.57 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 39 0.49 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 408 0.43 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 139 0.46 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 10 0.53 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.51 0.57 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 20.23 0.51 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 39 0.49 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 408 0.43 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 40.2 0.49 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) 1.66 8 -14.9 2 8 0 100 283.295 3 ↓

Analogs

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Popular Name: tert-butyl-(2-furyl)BLAHamine tert-butyl-(2-furyl)BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 175 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 45 0.47 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 1149 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 175 0.43 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 45 0.47 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 400 0.41 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 175 0.43 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 45 0.47 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 400 0.41 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1149 0.38 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) 1.97 8.37 -14.27 2 8 0 100 297.322 2 ↓

Analogs

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Popular Name: 2-furyl-(3-methylbut-2-enyl)BLAHamine 2-furyl-(3-methylbut-2-enyl)BLAH…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.48 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 811 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 5.42 0.50 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.8 0.55 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 12 0.48 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 81 0.43 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 5.42 0.50 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.8 0.55 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 12 0.48 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 81 0.43 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) 2.46 9.22 -14.96 2 8 0 100 309.333 3 ↓

Analogs

34842914
34842914
34842915
34842915

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-furyl-isopentyl-BLAHyl)-3-isopropyl-urea 1-(2-furyl-isopentyl-BLAHyl)-3-i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 65 0.35 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 65 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 65 0.35 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 65 0.35 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) 3.13 11.2 -20.44 2 10 0 115 396.455 6 ↓

Analogs

34842914
34842914
34842915
34842915

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Popular Name: 3-tert-butyl-1-(2-furyl-isopentyl-BLAHyl)urea 3-tert-butyl-1-(2-furyl-isopenty…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 39 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 39 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 39 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) 3.64 11.6 -20.08 2 10 0 115 410.482 6 ↓

Analogs

34842914
34842914
34842915
34842915

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-furyl-propyl-BLAHyl)-3-isopropyl-urea 1-(2-furyl-propyl-BLAHyl)-3-isop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 21 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 21 0.40 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 21 0.40 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) 2.36 9.91 -20.72 2 10 0 115 368.401 5 ↓

Analogs

34842914
34842914
34842915
34842915

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-1-(2-furyl-propyl-BLAHyl)urea 3-tert-butyl-1-(2-furyl-propyl-B…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 15 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 15 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 15 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) 2.87 10.32 -20.16 2 10 0 115 382.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 297 0.25 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2488 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 297 0.25 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 297 0.25 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2488 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) 3.49 12.23 -23.83 2 12 0 141 496.572 11 ↓

Parameters Provided:

ring.id = 150739
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 = 150739 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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