UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-dichlorophenyl)-3-spiro[indane-1,4'-piperidine]-1'-yl-propyl]-2-(4-methoxyphenyl)acet N-[(1S)-1-(3,4-dichlorophenyl)-3…

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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) 5.88 17.05 -64.74 2 4 1 43 538.539 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-dichlorophenyl)-3-spiro[indane-1,4'-piperidine]-1'-yl-propyl]-2-(4-methoxyphenyl)acet N-[(1R)-1-(3,4-dichlorophenyl)-3…

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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) 5.88 17.04 -64.65 2 4 1 43 538.539 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl)norbornan-2-yl]-2-(3 N-[(1S,2S,4R)-7,7-dimethyl-1-(sp…

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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 48 0.28 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 48 0.28 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 48 0.28 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 2900 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 2900 0.21 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 7500 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) 2.53 13.47 -20.93 1 7 0 84 524.731 6 ↓
Mid Mid (pH 6-8) 2.53 13.95 -38.06 2 7 1 86 525.739 6 ↓

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

Draw Identity 99% 90% 80% 70%

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

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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 6 0.27 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 5.9 0.27 Binding ≤ 1μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 500 0.21 Binding ≤ 1μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 500 0.21 Binding ≤ 1μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 740 0.20 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 5.9 0.27 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 500 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 500 0.21 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 740 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) 2.76 13.09 -22.9 2 11 0 136 608.765 7 ↓
Hi High (pH 8-9.5) 2.58 12.01 -50.87 1 11 -1 142 607.757 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 100 0.25 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 4000 0.19 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 4000 0.19 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 5500 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) 2.57 8.35 -56.27 3 8 1 117 578.821 6 ↓
Hi High (pH 8-9.5) 2.57 7.09 -24.43 2 8 0 113 577.813 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 100 0.25 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 4000 0.19 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 4000 0.19 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 5500 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) 2.57 8.31 -57.6 3 8 1 117 578.821 6 ↓
Hi High (pH 8-9.5) 2.57 6.95 -23.57 2 8 0 113 577.813 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 100 0.25 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 4000 0.19 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 4000 0.19 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 5500 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) 2.57 8.3 -60.33 3 8 1 117 578.821 6 ↓
Hi High (pH 8-9.5) 2.57 7.09 -29.72 2 8 0 113 577.813 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 100 0.25 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.19 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 100 0.25 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 4000 0.19 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 4000 0.19 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 5500 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) 2.57 8.16 -54.18 3 8 1 117 578.821 6 ↓
Hi High (pH 8-9.5) 2.57 6.78 -24.25 2 8 0 113 577.813 6 ↓

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 ↓

Analogs

42988746
42988746
42988748
42988748

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1R)-2-[(3S)-3-hydroxyspiro[indane-1,4'-piperidine]-1'-yl]-1-(1H-indol-3-ylmethyl)-2-oxo- 2-amino-N-[(1R)-2-[(3S)-3-hydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 0.6 0.37 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) 2.27 7.3 -62.18 6 7 1 113 475.613 5 ↓
Hi High (pH 8-9.5) 2.27 7.03 -19.6 5 7 0 111 474.605 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,2R)-1'-benzoyl-2-hydroxy-spiro[indane-3,4'-piperidine]-1-yl]piperazin-2-one 4-[(1R,2R)-1'-benzoyl-2-hydroxy-…

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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) 1.60 6.55 -55.15 3 6 1 74 406.506 2 ↓
Hi High (pH 8-9.5) 1.60 4.67 -16.61 2 6 0 73 405.498 2 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-[(2,6-dimethoxyphenyl)methyl]-2-methoxy-spiro[indane-3,4'-piperidine]-1-yl]-2-methylsu N-[(1R,2R)-1'-[(2,6-dimethoxyphe…

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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) 3.20 0.3 -49.87 2 6 1 61 471.643 8 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-(3-ethynylbenzoyl)-2-(2-methoxyethoxy)spiro[indane-3,4'-piperidine]-1-yl]-2-methyl-pro N-[(1R,2R)-1'-(3-ethynylbenzoyl)…

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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) 2.48 0.53 -22.25 1 6 0 68 474.601 7 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-(2-cyclopentylacetyl)-2-methoxy-spiro[indane-3,4'-piperidine]-1-yl]-2-methoxy-benzamid N-[(1R,2R)-1'-(2-cyclopentylacet…

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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) 4.90 0.25 -17.25 1 6 0 68 476.617 6 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-[2-(2-fluorophenyl)acetyl]-2-(2-methoxyethoxy)spiro[indane-3,4'-piperidine]-1-yl]-2-me N-[(1R,2R)-1'-[2-(2-fluorophenyl…

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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) 3.42 0.08 -21.34 1 6 0 68 482.596 8 ↓

Analogs

14987144
14987144

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-1'-[(3-ethoxy-4-hydroxy-phenyl)methyl]-2-methoxy-spiro[indane-3,4'-piperidine]-1-yl]-2-me N-[(1R,2R)-1'-[(3-ethoxy-4-hydro…

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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) 2.90 -1.7 -65.1 3 6 1 72 471.643 8 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-(2,3-dimethylbenzoyl)-2-(2-methoxyethoxy)spiro[indane-3,4'-piperidine]-1-yl]-2-methyl- N-[(1R,2R)-1'-(2,3-dimethylbenzo…

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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) 3.54 -0.45 -18.42 1 6 0 68 478.633 7 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-ethoxy-1'-(3-methylsulfanylpropyl)spiro[indane-3,4'-piperidine]-1-yl]furan-2-carboxamid N-[(1R,2R)-2-ethoxy-1'-(3-methyl…

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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) 3.40 0.5 -55.48 2 5 1 56 429.606 8 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(1H-pyrazole-4-carbonyl)spiro[indane-3,4'-piperidine]-1-yl]-2-meth N-[(1R,2R)-2-(2-methoxyethoxy)-1…

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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) 1.05 -3.09 -24.74 2 8 0 97 440.544 7 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methoxy-spiro[indane-3,4'-piperidine]-1-yl]furan- N-[(1R,2R)-1'-[(1,3-dimethylpyra…

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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) 2.23 1.2 -57.07 2 7 1 74 435.548 5 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-ethoxy-1'-[(2-hydroxy-5-methoxy-phenyl)methyl]spiro[indane-3,4'-piperidine]-1-yl]furan- N-[(1R,2R)-2-ethoxy-1'-[(2-hydro…

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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) 3.98 -0.86 -51.96 3 7 1 85 477.581 7 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-(6-hydroxypyridine-3-carbonyl)-2-methoxy-spiro[indane-3,4'-piperidine]-1-yl]-2-methoxy N-[(1R,2R)-1'-(6-hydroxypyridine…

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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) 2.98 -3.95 -20.06 2 8 0 101 487.556 5 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-methoxy-1'-(3-methylthiophene-2-carbonyl)spiro[indane-3,4'-piperidine]-1-yl]pyridine-4- N-[(1R,2R)-2-methoxy-1'-(3-methy…

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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) 2.99 -1.56 -16.99 1 6 0 72 461.587 4 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-benzyloxy-1'-[(3-methyl-2-thienyl)methyl]spiro[indane-3,4'-piperidine]-1-yl]acetamide N-[(1R,2R)-2-benzyloxy-1'-[(3-me…

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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) 4.57 0.04 -58.69 2 4 1 43 461.651 6 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-allyloxy-1'-[(1-isopropyl-3,5-dimethyl-pyrazol-4-yl)methyl]spiro[indane-3,4'-piperidine N-[(1R,2R)-2-allyloxy-1'-[(1-iso…

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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) 3.39 1.01 -61.27 2 6 1 61 497.729 9 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-methoxy-1'-(1-phenylcyclopropanecarbonyl)spiro[indane-3,4'-piperidine]-1-yl]pyridine-4- N-[(1R,2R)-2-methoxy-1'-(1-pheny…

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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) 3.05 -0.84 -18.47 1 6 0 72 481.596 5 ↓

Analogs

11782317
11782317

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-1'-isopentyl-2-methoxy-spiro[indane-3,4'-piperidine]-1-yl]-2-methoxy-benzamide N-[(1R,2R)-1'-isopentyl-2-methox…

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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) 5.18 1.74 -59.81 2 5 1 52 437.604 7 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-(4-fluorobenzoyl)-2-(2-methoxyethoxy)spiro[indane-3,4'-piperidine]-1-yl]-2-methyl-prop N-[(1R,2R)-1'-(4-fluorobenzoyl)-…

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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) 2.90 -0.24 -17.11 1 6 0 68 468.569 7 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-[(3,4-difluorophenyl)methyl]-2-hydroxy-spiro[indane-3,4'-piperidine]-1-yl]-2-methoxy-b N-[(1R,2R)-1'-[(3,4-difluorophen…

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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) 4.57 0.6 -72.41 3 5 1 63 479.547 5 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-(4-isobutylbenzoyl)-2-methoxy-spiro[indane-3,4'-piperidine]-1-yl]pyridine-4-carboxamid N-[(1R,2R)-1'-(4-isobutylbenzoyl…

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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) 3.54 -0.34 -18.45 1 6 0 72 497.639 6 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-methoxy-1'-(2-methyl-5-propyl-pyrazole-3-carbonyl)spiro[indane-3,4'-piperidine]-1-yl]py N-[(1R,2R)-2-methoxy-1'-(2-methy…

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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) 2.82 -1.16 -15.03 1 8 0 89 487.604 6 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-methoxy-1'-(5-methylthiophene-2-carbonyl)spiro[indane-3,4'-piperidine]-1-yl]-2-methyl-p N-[(1R,2R)-2-methoxy-1'-(5-methy…

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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) 3.53 -0.87 -15.62 1 5 0 59 426.582 4 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-methoxy-1'-(thiazole-4-carbonyl)spiro[indane-3,4'-piperidine]-1-yl]pyridine-2-carboxami N-[(1R,2R)-2-methoxy-1'-(thiazol…

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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) 2.00 -2.2 -16.35 1 7 0 84 448.548 4 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[indane-3,4'-piperidine]-1-yl]thiophene-3-carb N-[(1R,2R)-2-methoxy-1'-[(3-meth…

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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) 3.99 -0.06 -58.65 2 5 1 52 463.623 6 ↓

Analogs

12100258
12100258

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Popular Name: N-[(1R,2R)-1'-[(3,4-dimethylphenyl)methyl]-2-hydroxy-spiro[indane-3,4'-piperidine]-1-yl]-2-phenyl-ac N-[(1R,2R)-1'-[(3,4-dimethylphen…

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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) 4.67 -1.04 -57.35 3 4 1 54 455.622 5 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-methoxy-1'-(5-methylisoxazole-3-carbonyl)spiro[indane-3,4'-piperidine]-1-yl]-2-methyl-p N-[(1R,2R)-2-methoxy-1'-(5-methy…

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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) 2.36 0.6 -13.56 1 7 0 85 411.502 4 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-[(2,4-dimethoxyphenyl)methyl]-2-methoxy-spiro[indane-3,4'-piperidine]-1-yl]thiophene-2 N-[(1R,2R)-1'-[(2,4-dimethoxyphe…

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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) 4.31 -0.26 -53.21 2 6 1 61 493.649 7 ↓

Analogs

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Popular Name: N-[(1R,2R)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[indane-3,4'-piperidine]-1-yl]-2 N-[(1R,2R)-1'-(1,3-benzodioxole-…

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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) 2.63 -1.77 -23.19 1 8 0 86 494.588 7 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-methoxy-1'-(5-methyl1H-indole-2-carbonyl)spiro[indane-3,4'-piperidine]-1-yl]pyridine-4- N-[(1R,2R)-2-methoxy-1'-(5-methy…

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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) 3.60 -1.69 -16.4 2 7 0 87 494.595 4 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-ethoxy-1'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]spiro[indane-3,4'-piperidine]- N-[(1R,2R)-2-ethoxy-1'-[(1-methy…

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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) 4.50 -1.68 -58.59 2 5 1 46 462.658 6 ↓

Analogs

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Popular Name: N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxy-phenyl)methyl]spiro[indane-3,4'-piperidine]-1-yl]-2-me N-[(1R,2R)-2-hydroxy-1'-[(2-hydr…

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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) 4.26 -1.6 -47.56 4 7 1 92 489.592 6 ↓

Parameters Provided:

ring.id = 2139
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 = 2139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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