UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(2S)-1-(benzenesulfonyl)-2-piperidyl]-N-[(1R)-6-[(tert-butylamino)methyl]tetralin-1-yl]acetamide 2-[(2S)-1-(benzenesulfonyl)-2-pi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.23 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 1700 0.23 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 2400 0.22 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) 4.93 11.32 -46.12 3 6 1 83 498.713 8 ↓

Analogs

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Popular Name: N-[(1R)-6-[(tert-butylamino)methyl]tetralin-1-yl]-2-[(2S)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]su N-[(1R)-6-[(tert-butylamino)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 360 0.21 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 360 0.21 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 360 0.21 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 210 0.22 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) 6.46 13.2 -45.4 3 6 1 83 616.717 10 ↓

Analogs

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Popular Name: N-[(1R)-6-[(2-methoxyethylamino)methyl]tetralin-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonyl- N-[(1R)-6-[(2-methoxyethylamino)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.28 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 21 0.28 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 21 0.28 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 46 0.26 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) 4.60 10.53 -51.51 3 7 1 92 568.682 11 ↓
Hi High (pH 8-9.5) 4.60 9.18 -19.34 2 7 0 88 567.674 11 ↓

Analogs

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Popular Name: N-[(1R)-6-[(tert-butylamino)methyl]tetralin-1-yl]-2-[(2S)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulf N-[(1R)-6-[(tert-butylamino)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.28 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 11 0.28 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 11 0.28 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 16 0.27 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) 6.20 12.87 -47.03 3 6 1 83 580.737 9 ↓

Analogs

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Popular Name: 2-[(2S)-1-(4-butoxyphenyl)sulfonyl-2-piperidyl]-N-[(1R)-6-[(tert-butylamino)methyl]tetralin-1-yl]ace 2-[(2S)-1-(4-butoxyphenyl)sulfon…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.21 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 1200 0.21 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 590 0.22 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) 6.42 13.15 -47.94 3 7 1 92 570.82 12 ↓

Analogs

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Popular Name: N-[(1R)-6-[(tert-butylamino)methyl]tetralin-1-yl]-2-[(2S)-1-(4-methoxyphenyl)sulfonyl-2-piperidyl]ac N-[(1R)-6-[(tert-butylamino)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.23 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 780 0.23 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 780 0.23 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 1400 0.22 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) 4.98 10.63 -46.43 3 7 1 92 528.739 9 ↓

Analogs

36161446
36161446
28572237
28572237

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Popular Name: N-[(1R)-6-[(tert-butylamino)methyl]tetralin-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2-pi N-[(1R)-6-[(tert-butylamino)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.27 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 23 0.27 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 23 0.27 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 13 0.28 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) 5.80 12.35 -47.33 3 6 1 83 566.71 9 ↓

Analogs

36161450
36161450

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Popular Name: N-[(1R)-6-[(tert-butylamino)methyl]tetralin-1-yl]-2-[(2S)-1-(3-chlorophenyl)sulfonyl-2-piperidyl]ace N-[(1R)-6-[(tert-butylamino)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.27 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 73 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 120 0.27 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 120 0.27 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 73 0.28 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) 5.58 11.83 -46.4 3 6 1 83 533.158 8 ↓

Analogs

36161534
36161534
36161432
36161432

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Popular Name: N-[(1R)-6-(dimethylaminomethyl)tetralin-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2-piperi N-[(1R)-6-(dimethylaminomethyl)t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 62 0.27 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 62 0.27 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 62 0.27 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 160 0.26 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) 4.86 12.55 -47.73 2 6 1 71 538.656 8 ↓
Hi High (pH 8-9.5) 4.86 10.05 -18.51 1 6 0 70 537.648 8 ↓

Analogs

36161436
36161436

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Popular Name: N-[(1R)-6-[(tert-butylamino)methyl]tetralin-1-yl]-2-[(2S)-1-(3-chloro-4-methyl-phenyl)sulfonyl-2-pip N-[(1R)-6-[(tert-butylamino)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 15 0.30 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 15 0.30 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 22 0.29 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) 5.98 12.46 -46.86 3 6 1 83 547.185 8 ↓

Analogs

28572139
28572139

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Popular Name: N-[(1R)-6-[(isobutylamino)methyl]tetralin-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2-pipe N-[(1R)-6-[(isobutylamino)methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.28 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 13 0.28 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 13 0.28 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 42 0.26 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) 5.73 12.85 -51.31 3 6 1 83 566.71 10 ↓

Analogs

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Popular Name: N-[(1R)-6-[(2,2,2-trifluoroethylamino)methyl]tetralin-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sul N-[(1R)-6-[(2,2,2-trifluoroethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.20 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 1900 0.20 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 700 0.22 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) 5.54 10.51 -18.82 2 6 0 79 591.618 10 ↓
Mid Mid (pH 6-8) 5.54 11.87 -60.44 3 6 1 83 592.626 10 ↓

Parameters Provided:

ring.id = 78953
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 = 78953 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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