UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2017274
2017274
33605587
33605587
33605589
33605589
38622442
38622442
38622445
38622445

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Popular Name: AQ-110 AQ-110

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.46 Functional ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.46 Functional ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.49 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 710 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 31 0.42 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 31 0.42 Binding ≤ 1μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 100 0.39 Binding ≤ 1μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 31 0.42 Binding ≤ 1μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 10μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 31 0.42 Binding ≤ 10μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 100 0.39 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 31 0.42 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 31 0.42 Binding ≤ 10μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 5000 0.30 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 5000 0.30 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 5000 0.30 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 5000 0.30 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 5000 0.30 Binding ≤ 10μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 14 0.44 Functional ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 3.5 0.47 Functional ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 1.7 0.49 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 550 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) 2.12 -2.75 -54.23 4 6 1 84 346.403 5 ↓

Analogs

56583
56583
56584
56584
896041
896041
4724964
4724964
4724966
4724966

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Popular Name: 1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride 1-(4-hydroxybenzyl)-1,2,3,4-tetr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3100 0.39 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 3900 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3900 0.38 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3100 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) 2.00 -5.49 -48.74 5 4 1 77 272.324 2 ↓

Analogs

14262043
14262043
14262045
14262045

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Popular Name: (Z)-1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]octadec-9- (Z)-1-[(1S)-1-[(3,4-dimethoxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 2700 0.18 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) 9.21 21.04 -18.37 0 6 0 57 607.876 21 ↓

Analogs

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Popular Name: (Z)-1-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]octadec-9- (Z)-1-[(1R)-1-[(3,4-dimethoxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 2700 0.18 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) 9.21 19.45 -14.39 0 6 0 57 607.876 21 ↓

Analogs

15263003
15263003

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Popular Name: (1S)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol (1S)-1-[(3-hydroxy-4-methoxy-phe…

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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) 2.60 5.51 -43.7 3 5 1 63 330.404 4 ↓

Analogs

15263003
15263003

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Popular Name: (1S)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium- (1S)-1-[(3-hydroxy-4-methoxy-phe…

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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) -1.37 6.4 -36.05 2 5 1 59 344.431 4 ↓

Analogs

15263003
15263003

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium- (1R)-1-[(3-hydroxy-4-methoxy-phe…

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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) -1.37 6.4 -36.22 2 5 1 59 344.431 4 ↓

Analogs

19910496
19910496
19910499
19910499
34527060
34527060
34527061
34527061
34527062
34527062

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Popular Name: (1S)-6,7,8-trimethoxy-2-methyl-1-veratryl-1,2,3,4-tetrahydroisoquinolin-2-ium (1S)-6,7,8-trimethoxy-2-methyl-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNN1-1-E Small Conductance Calcium-activated Potassium Channel Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.26 Binding ≤ 10μM
KCNN2-1-E Small Conductance Calcium-activated Potassium Channel Protein 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.26 Binding ≤ 10μM
KCNN3-1-E Small Conductance Calcium-activated Potassium Channel Protein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNN1_RAT P70606 Small Conductance Calcium-activated Potassium Channel Protein 1, Rat 5800 0.26 Binding ≤ 10μM
KCNN2_RAT P70604 Small Conductance Calcium-activated Potassium Channel Protein 2, Rat 5800 0.26 Binding ≤ 10μM
KCNN3_RAT P70605 Small Conductance Calcium-activated Potassium Channel Protein 3, Rat 5800 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) 3.17 3.49 -48.18 1 6 1 50 388.484 7 ↓

Parameters Provided:

ring.id = 528
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 = 528 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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