UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)norbornan 1-[[(1S,2R,4R)-2-hydroxy-7,7-dim…

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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 110 0.27 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 110 0.27 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 110 0.27 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 3000 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 3000 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) 2.78 10.13 -16.76 1 7 0 95 512.672 5 ↓

Analogs

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Popular Name: 2-[5-[(4-methyl-1-piperidyl)methyl]tetrazol-1-yl]-1-spiro[indene-1,4'-piperidine]-1'-yl-ethanone 2-[5-[(4-methyl-1-piperidyl)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) 2.15 1.84 -61.78 1 7 1 68 407.542 4 ↓

Analogs

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Popular Name: methyl 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) 5.01 2.06 -50.65 1 5 1 57 415.513 5 ↓

Analogs

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Popular Name: N-[1-(2-oxo-2-spiro[indene-1,4'-piperidine]-1'-yl-ethyl)pyrazol-4-yl]furan-2-carboxamide N-[1-(2-oxo-2-spiro[indene-1,4'-…

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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) 2.24 0.48 -24.27 1 7 0 80 402.454 4 ↓

Analogs

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Popular Name: [1-(4,6-dimethylquinazolin-2-yl)-4-piperidyl]-spiro[indene-1,4'-piperidine]-1'-yl-methanone [1-(4,6-dimethylquinazolin-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) 5.70 -1.43 -15.42 0 5 0 49 452.602 2 ↓

Analogs

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Popular Name: methyl 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) 4.61 0.79 -58.24 2 6 1 73 476.622 6 ↓

Analogs

12004228
12004228

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Popular Name: [3-[(2S)-2-phenylpropyl]isoxazol-5-yl]-spiro[indene-1,4'-piperidine]-1'-yl-methanone [3-[(2S)-2-phenylpropyl]isoxazol…

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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) 5.55 2.35 -7.78 0 4 0 46 398.506 4 ↓

Analogs

12004222
12004222

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Popular Name: [3-[(2R)-2-phenylpropyl]isoxazol-5-yl]-spiro[indene-1,4'-piperidine]-1'-yl-methanone [3-[(2R)-2-phenylpropyl]isoxazol…

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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) 5.55 2.51 -7.43 0 4 0 46 398.506 4 ↓

Analogs

12004608
12004608

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Popular Name: [3-[(1S)-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]isoxazol-5-yl]-spiro[indene-1,4'-piperidine]-1'-yl- [3-[(1S)-2-(1,3-benzodioxol-5-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) 4.97 1.45 -11.34 0 6 0 65 442.515 4 ↓

Analogs

12004603
12004603

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Popular Name: [3-[(1R)-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]isoxazol-5-yl]-spiro[indene-1,4'-piperidine]-1'-yl- [3-[(1R)-2-(1,3-benzodioxol-5-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) 4.97 1.33 -10.46 0 6 0 65 442.515 4 ↓

Analogs

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Popular Name: [1-[(2-fluorophenyl)methyl]triazol-4-yl]-spiro[indene-1,4'-piperidine]-1'-yl-methanone [1-[(2-fluorophenyl)methyl]triaz…

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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) 3.67 2.03 -10.65 0 5 0 51 388.446 3 ↓

Analogs

28702689
28702689

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Popular Name: (2S)-2-(2-aminothiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(1S,3'R)-3'-methylspiro[i (2S)-2-(2-aminothiazol-4-yl)-N-[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1.3 0.30 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1.3 0.30 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) 6.11 14.38 -44.34 4 5 1 72 609.66 9 ↓

Analogs

12037665
12037665

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Popular Name: (5R)-5-(1-naphthylmethyl)-5-(3-oxo-3-spiro[indene-1,4'-piperidine]-1'-yl-propyl)pyrrolidin-2-one (5R)-5-(1-naphthylmethyl)-5-(3-o…

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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) 5.16 0.38 -15.83 1 4 0 49 464.609 5 ↓

Analogs

12037664
12037664

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Popular Name: (5S)-5-(1-naphthylmethyl)-5-(3-oxo-3-spiro[indene-1,4'-piperidine]-1'-yl-propyl)pyrrolidin-2-one (5S)-5-(1-naphthylmethyl)-5-(3-o…

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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) 5.16 0.31 -15.4 1 4 0 49 464.609 5 ↓

Analogs

12209894
12209894

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Popular Name: [3-[(1S)-1-phenylethyl]isoxazol-5-yl]-spiro[indene-1,4'-piperidine]-1'-yl-methanone [3-[(1S)-1-phenylethyl]isoxazol-…

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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) 4.71 2.19 -7.67 0 4 0 46 384.479 3 ↓

Analogs

12209887
12209887

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Popular Name: [3-[(1R)-1-phenylethyl]isoxazol-5-yl]-spiro[indene-1,4'-piperidine]-1'-yl-methanone [3-[(1R)-1-phenylethyl]isoxazol-…

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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) 4.71 2.19 -7.68 0 4 0 46 384.479 3 ↓

Analogs

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Popular Name: methyl 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) 4.36 0.28 -50.96 2 6 1 73 462.595 6 ↓

Analogs

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Popular Name: N-(3-pyridyl)-3-spiro[indene-1,4'-piperidine]-1'-yl-propanamide N-(3-pyridyl)-3-spiro[indene-1,4…

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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) 2.77 9.83 -53.08 2 4 1 46 334.443 4 ↓
Hi High (pH 8-9.5) 2.77 7.59 -9.83 1 4 0 45 333.435 4 ↓

Analogs

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Popular Name: (3S)-4,6-dimethyl-3-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-3H-pyridin-2-one (3S)-4,6-dimethyl-3-(spiro[inden…

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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) 2.52 9 -21.5 1 4 0 53 334.419 1 ↓

Analogs

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Popular Name: [5-(morpholinomethyl)isoxazol-3-yl]-spiro[indene-1,4'-piperidine]-1'-yl-methanone [5-(morpholinomethyl)isoxazol-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) 2.42 7.36 -8.51 0 6 0 59 379.46 3 ↓
Mid Mid (pH 6-8) 2.42 9.63 -46.14 1 6 1 60 380.468 3 ↓

Parameters Provided:

ring.id = 11354
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 = 11354 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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