UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopropyl-2-phenyl-acetamide (2R)-2-[(2R,5R)-5-indan-2-yl-2-i…

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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) 3.79 10.73 -9.6 2 6 0 79 461.606 7 ↓

Analogs

43524418
43524418

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Popular Name: (2R)-2-(4-fluorophenyl)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopropyl-ace (2R)-2-(4-fluorophenyl)-2-[(2R,5…

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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 4 0.34 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6310 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6310 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1259 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 3.98107171 0.34 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 3.98107171 0.34 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 6309.57344 0.21 Binding ≤ 10μM
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 6309.57344 0.21 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 1258.92541 0.24 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) 3.95 11.93 -14.23 2 6 0 79 479.596 7 ↓

Analogs

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Popular Name: (2R)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopropyl-2-(p-tolyl)acetamide (2R)-2-[(2R,5R)-5-indan-2-yl-2-i…

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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) 4.24 12.52 -13.76 2 6 0 79 475.633 7 ↓

Analogs

34662821
34662821

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Popular Name: (2R)-2-(4-dimethylaminophenyl)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopro (2R)-2-(4-dimethylaminophenyl)-2…

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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 3 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 3.16227766 0.32 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 3.16227766 0.32 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) 3.89 12.27 -14.61 2 7 0 82 504.675 8 ↓

Analogs

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Popular Name: 4-[(1R)-1-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-2-(isopropylamino)-2-oxo-ethyl] 4-[(1R)-1-[(2R,5R)-5-indan-2-yl-…

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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) 2.61 7.49 -14.71 4 8 0 122 504.631 8 ↓

Analogs

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Popular Name: (2R)-N-tert-butyl-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-2-phenyl-acetamide (2R)-N-tert-butyl-2-[(2R,5R)-5-i…

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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) 4.30 12.18 -12.61 2 6 0 79 475.633 7 ↓

Analogs

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Popular Name: (2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]ace (2R)-N-tert-butyl-2-(4-chlorophe…

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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) 4.98 12.94 -10.99 2 6 0 79 510.078 7 ↓

Analogs

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Popular Name: (2R)-N-tert-butyl-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-2-(4-methoxyphenyl)ac (2R)-N-tert-butyl-2-[(2R,5R)-5-i…

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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) 4.36 11.47 -13.48 2 7 0 88 505.659 8 ↓

Analogs

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Popular Name: (2S)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopropyl-2-phenyl-acetamide (2S)-2-[(2R,5R)-5-indan-2-yl-2-i…

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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) 3.79 11.74 -13.8 2 6 0 79 461.606 7 ↓

Analogs

43524418
43524418

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Popular Name: (2S)-2-(4-fluorophenyl)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopropyl-ace (2S)-2-(4-fluorophenyl)-2-[(2R,5…

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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) 3.95 11.81 -14.47 2 6 0 79 479.596 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopropyl-2-(p-tolyl)acetamide (2S)-2-[(2R,5R)-5-indan-2-yl-2-i…

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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) 4.24 11.58 -8.51 2 6 0 79 475.633 7 ↓

Analogs

34662821
34662821

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Popular Name: (2S)-2-(4-dimethylaminophenyl)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopro (2S)-2-(4-dimethylaminophenyl)-2…

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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) 3.89 11.28 -9.29 2 7 0 82 504.675 8 ↓

Analogs

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Popular Name: 4-[(1S)-1-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-2-(isopropylamino)-2-oxo-ethyl] 4-[(1S)-1-[(2R,5R)-5-indan-2-yl-…

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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) 2.61 8.54 -18.1 4 8 0 122 504.631 8 ↓

Analogs

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Popular Name: (2S)-N-tert-butyl-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-2-phenyl-acetamide (2S)-N-tert-butyl-2-[(2R,5R)-5-i…

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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) 4.30 11.36 -8.55 2 6 0 79 475.633 7 ↓

Analogs

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Popular Name: (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]ace (2S)-N-tert-butyl-2-(4-chlorophe…

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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) 4.98 12.59 -13.21 2 6 0 79 510.078 7 ↓

Analogs

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Popular Name: (2S)-N-tert-butyl-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-2-(4-methoxyphenyl)ac (2S)-N-tert-butyl-2-[(2R,5R)-5-i…

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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) 4.36 10.57 -9.05 2 7 0 88 505.659 8 ↓

Analogs

38211217
38211217

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Popular Name: (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopropyl (2R)-2-(2,4-difluorophenyl)-2-[(…

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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 1 0.35 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6310 0.20 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6310 0.20 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 631 0.24 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4000 0.21 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 1.25892541 0.35 Binding ≤ 1μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 630.957344 0.24 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 1.25892541 0.35 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 6309.57344 0.20 Binding ≤ 10μM
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 6309.57344 0.20 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 630.957344 0.24 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 4000 0.21 ADME/T ≤ 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) 4.04 11.83 -10.28 2 6 0 79 497.586 7 ↓

Parameters Provided:

ring.id = 222610
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 = 222610 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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