UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-methyl-3-phenyl-1-(p-tolylmethyl)guanidine 1-methyl-3-phenyl-1-(p-tolylmeth…

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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) -0.82 10.97 -28.81 3 3 1 41 254.357 4 ↓
Mid Mid (pH 6-8) 3.21 10.69 -7 2 3 0 42 253.349 4 ↓

Analogs

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Popular Name: 1-[(3-fluorophenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(3-fluorophenyl)methyl]-1-met…

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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) -1.13 10.36 -32.07 3 3 1 41 258.32 4 ↓
Mid Mid (pH 6-8) 2.90 10.09 -8.58 2 3 0 42 257.312 4 ↓

Analogs

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Popular Name: 1-benzyl-1-ethyl-3-phenyl-guanidine 1-benzyl-1-ethyl-3-phenyl-guanidine

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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) -0.89 11.08 -27.5 3 3 1 41 254.357 5 ↓
Mid Mid (pH 6-8) 3.14 10.96 -6.77 2 3 0 42 253.349 5 ↓

Analogs

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Popular Name: 1-methyl-1-(m-tolylmethyl)-3-phenyl-guanidine 1-methyl-1-(m-tolylmethyl)-3-phe…

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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) -0.84 10.96 -28.86 3 3 1 41 254.357 4 ↓
Mid Mid (pH 6-8) 3.18 10.69 -6.97 2 3 0 42 253.349 4 ↓

Analogs

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Popular Name: 1-methyl-1-(o-tolylmethyl)-3-phenyl-guanidine 1-methyl-1-(o-tolylmethyl)-3-phe…

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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) -0.86 10.54 -29.21 3 3 1 41 254.357 4 ↓
Mid Mid (pH 6-8) 3.16 10.36 -6.61 2 3 0 42 253.349 4 ↓

Analogs

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Popular Name: 1-[(2-fluorophenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(2-fluorophenyl)methyl]-1-met…

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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) -1.15 10.14 -27.86 3 3 1 41 258.32 4 ↓
Mid Mid (pH 6-8) 2.88 9.88 -7.86 2 3 0 42 257.312 4 ↓

Analogs

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Popular Name: 1-[(4-fluorophenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(4-fluorophenyl)methyl]-1-met…

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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) -1.10 10.36 -33.35 3 3 1 41 258.32 4 ↓
Mid Mid (pH 6-8) 2.92 10.09 -8.58 2 3 0 42 257.312 4 ↓

Analogs

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Popular Name: 1-[(3-chlorophenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(3-chlorophenyl)methyl]-1-met…

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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) -0.61 10.82 -31.18 3 3 1 41 274.775 4 ↓
Mid Mid (pH 6-8) 3.41 10.54 -7.7 2 3 0 42 273.767 4 ↓

Analogs

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Popular Name: 1-[(2-chlorophenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(2-chlorophenyl)methyl]-1-met…

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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) -0.64 10.43 -26.09 3 3 1 41 274.775 4 ↓
Mid Mid (pH 6-8) 3.39 10.15 -6.94 2 3 0 42 273.767 4 ↓

Analogs

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Popular Name: 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(4-chlorophenyl)methyl]-1-met…

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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) -0.59 10.82 -32.34 3 3 1 41 274.775 4 ↓
Mid Mid (pH 6-8) 3.44 10.54 -7.85 2 3 0 42 273.767 4 ↓

Analogs

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Popular Name: 1-[(4-bromophenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(4-bromophenyl)methyl]-1-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) -0.46 10.92 -32.47 3 3 1 41 319.226 4 ↓
Mid Mid (pH 6-8) 3.57 10.64 -7.83 2 3 0 42 318.218 4 ↓

Analogs

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Popular Name: 1-[(3-bromophenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(3-bromophenyl)methyl]-1-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) -0.48 10.91 -31.18 3 3 1 41 319.226 4 ↓
Mid Mid (pH 6-8) 3.54 10.64 -7.73 2 3 0 42 318.218 4 ↓

Analogs

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Popular Name: 1-[(2-bromophenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(2-bromophenyl)methyl]-1-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) -0.50 10.35 -26.76 3 3 1 41 319.226 4 ↓
Mid Mid (pH 6-8) 3.52 10.22 -6.86 2 3 0 42 318.218 4 ↓

Analogs

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Popular Name: 1-[(4-methoxyphenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(4-methoxyphenyl)methyl]-1-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) -1.21 9.6 -31.64 3 4 1 50 270.356 5 ↓
Mid Mid (pH 6-8) 2.82 9.32 -8.82 2 4 0 51 269.348 5 ↓

Analogs

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Popular Name: 1-[(3-methoxyphenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(3-methoxyphenyl)methyl]-1-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) -1.23 9.6 -30.16 3 4 1 50 270.356 5 ↓
Mid Mid (pH 6-8) 2.79 9.32 -8.54 2 4 0 51 269.348 5 ↓

Analogs

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Popular Name: 1-[(2-methoxyphenyl)methyl]-1-methyl-3-phenyl-guanidine 1-[(2-methoxyphenyl)methyl]-1-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) -1.26 9.76 -26.8 3 4 1 50 270.356 5 ↓
Mid Mid (pH 6-8) 2.77 9.43 -7.62 2 4 0 51 269.348 5 ↓

Analogs

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Popular Name: N-(3,5-dimethoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]-1-sulfanyl-formamidine N-(3,5-dimethoxyphenyl)-N'-[(4-s…

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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) 2.16 1.6 -19.9 4 7 0 105 381.479 7 ↓

Analogs

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Popular Name: 1-(4-tert-butylphenyl)-3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]thiourea 1-(4-tert-butylphenyl)-3-[(3-flu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1600 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1600 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) 4.46 7.32 -46.09 2 5 -1 74 408.544 7 ↓
Lo Low (pH 4.5-6) 4.46 7.14 -16.58 3 5 0 72 409.552 7 ↓

Analogs

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Popular Name: N'-benzyl-N-(3-sulfamoylphenyl)-1-sulfanyl-formamidine N'-benzyl-N-(3-sulfamoylphenyl)-…

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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) 2.10 3.16 -17.76 4 5 0 86 321.427 5 ↓
Ref Reference (pH 7) 1.42 3.09 -16.48 4 5 0 84 321.427 6 ↓
Hi High (pH 8-9.5) 2.10 2.73 -42.34 3 5 -1 85 320.419 5 ↓

Analogs

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Popular Name: 1-(4-ethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine 1-(4-ethylphenyl)-2-[(4-hydroxyp…

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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) 2.95 6.98 -33.92 5 4 1 72 270.356 5 ↓
Hi High (pH 8-9.5) 2.95 6.43 -8.12 4 4 0 71 269.348 5 ↓

Parameters Provided:

ring.id = 21544
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 = 21544 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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