UCSF
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Analogs

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Popular Name: (3R)-5-butyl-3-(cyclohexylmethyl)-9-[2-(4-phenoxyphenyl)ethyl]-2,5,9-triazaspiro[5.5]undecane-1,4-di (3R)-5-butyl-3-(cyclohexylmethyl…

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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) 6.85 15.93 -54.56 2 6 1 63 532.749 10 ↓

Analogs

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Popular Name: (3R)-5-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-oxazol-4-yl)methyl]-2,5,9-triazaspiro[5.5]un (3R)-5-butyl-3-(cyclohexylmethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 450 0.24 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) 5.36 11.43 -43.29 2 7 1 80 507.699 8 ↓
Hi High (pH 8-9.5) 5.36 9.19 -10.11 1 7 0 79 506.691 8 ↓

Analogs

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Popular Name: (3R)-9-[(4-benzoylphenyl)methyl]-5-butyl-3-(cyclohexylmethyl)-2,5,9-triazaspiro[5.5]undecane-1,4-dio (3R)-9-[(4-benzoylphenyl)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) 6.14 13.43 -11.28 1 6 0 70 529.725 9 ↓
Mid Mid (pH 6-8) 6.14 15.69 -54.45 2 6 1 71 530.733 9 ↓

Analogs

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Popular Name: (3R)-5-butyl-3-(cyclohexylmethyl)-9-[[4-(4-hydroxyphenoxy)phenyl]methyl]-2,5,9-triazaspiro[5.5]undec (3R)-5-butyl-3-(cyclohexylmethyl…

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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) 5.96 12.43 -48.46 3 7 1 83 534.721 9 ↓
Hi High (pH 8-9.5) 5.96 10.15 -9.14 2 7 0 82 533.713 9 ↓

Analogs

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Popular Name: DNC000090 DNC000090

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 470 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 380.189396 0.21 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) 5.25 13.14 -81.49 3 9 0 123 577.722 10 ↓
Hi High (pH 8-9.5) 5.25 10.91 -50.86 2 9 -1 122 576.714 10 ↓

Analogs

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Popular Name: 4-[4-[[(3R)-5-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4-dioxo-2,5,9-triazaspiro[5.5]undecan-9-yl]m 4-[4-[[(3R)-5-butyl-3-[(S)-cyclo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 181.970086 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) 5.25 12.67 -77.26 3 9 0 123 577.722 10 ↓
Hi High (pH 8-9.5) 5.25 10.41 -49.93 2 9 -1 122 576.714 10 ↓

Parameters Provided:

ring.id = 39017
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 = 39017 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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