UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-amino-4-[(1R,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl)norb (2S,3R)-3-amino-4-[(1R,2S,4R)-7,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.26 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.22 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 170 0.26 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 170 0.26 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 2200 0.22 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 2200 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) 2.06 8.06 -43.26 5 7 1 125 516.728 7 ↓
Hi High (pH 8-9.5) 2.06 7.75 -18.6 4 7 0 124 515.72 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-amino-4-[(1R,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl)norb (2R,3R)-3-amino-4-[(1R,2S,4R)-7,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.26 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.22 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 170 0.26 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 170 0.26 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 2200 0.22 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 2200 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) 2.06 8.47 -42.78 5 7 1 125 516.728 7 ↓
Hi High (pH 8-9.5) 2.06 8.23 -18.56 4 7 0 124 515.72 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmet (2R)-2-amino-N-[[(1S,2R,4R)-2-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.27 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 40 0.27 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 40 0.27 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 1100 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 1100 0.21 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 3000 0.20 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) 0.98 3.12 -57.63 5 9 1 148 582.809 8 ↓
Mid Mid (pH 6-8) 0.98 2.79 -29.54 4 9 0 147 581.801 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmet (2S)-2-amino-N-[[(1S,2R,4R)-2-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.27 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 40 0.27 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 40 0.27 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 1100 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 1100 0.21 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 3000 0.20 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) 0.98 3.08 -57.51 5 9 1 148 582.809 8 ↓
Mid Mid (pH 6-8) 0.98 2.76 -27.75 4 9 0 147 581.801 8 ↓

Analogs

3915327
3915327

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl)norborn (2R)-2-amino-N-[(1S,2S,4R)-7,7-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.27 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7400 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 54 0.27 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 54 0.27 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 3600 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 3600 0.21 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 7400 0.19 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) 1.41 7.99 -59.2 4 7 1 111 550.811 8 ↓
Hi High (pH 8-9.5) 1.41 7.66 -24.93 3 7 0 110 549.803 8 ↓

Analogs

3915327
3915327

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl)norborn (2R)-2-amino-N-[(1S,2S,4R)-7,7-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.27 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7400 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 54 0.27 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 54 0.27 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 3600 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 3600 0.21 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 7400 0.19 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) 1.41 7.97 -54.55 4 7 1 111 550.811 8 ↓
Hi High (pH 8-9.5) 1.41 7.64 -26.23 3 7 0 110 549.803 8 ↓

Analogs

3915327
3915327

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl)norborn (2S)-2-amino-N-[(1S,2S,4R)-7,7-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.27 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7400 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 54 0.27 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 54 0.27 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 3600 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 3600 0.21 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 7400 0.19 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) 1.41 8.08 -55.93 4 7 1 111 550.811 8 ↓
Hi High (pH 8-9.5) 1.41 7.75 -26.61 3 7 0 110 549.803 8 ↓

Analogs

3915327
3915327

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl)norborn (2S)-2-amino-N-[(1S,2S,4R)-7,7-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.27 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7400 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 54 0.27 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 54 0.27 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 3600 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 3600 0.21 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 7400 0.19 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) 1.41 8.08 -61.24 4 7 1 111 550.811 8 ↓
Hi High (pH 8-9.5) 1.41 7.75 -25.15 3 7 0 110 549.803 8 ↓

Analogs

3915328
3915328

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-dimethylamino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl (2R)-2-dimethylamino-N-[(1S,2S,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.29 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.22 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.22 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 4.9 0.29 Binding ≤ 1μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 530 0.22 Binding ≤ 1μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 530 0.22 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 4.9 0.29 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 530 0.22 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 530 0.22 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 1300 0.21 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) 2.96 10.46 -51.16 2 8 1 105 594.864 9 ↓
Hi High (pH 8-9.5) 2.96 8.15 -25.4 1 8 0 104 593.856 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 240 0.25 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 240 0.25 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) 3.75 13.08 -13.31 1 7 0 93 530.731 9 ↓

Parameters Provided:

ring.id = 11414
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 = 11414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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