UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.26 -20.46 3 5 0 72 451.633 8 ↓
Mid Mid (pH 6-8) 5.16 8.32 -44.51 2 5 -1 74 450.625 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8 0.40 Binding ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 8.4 0.40 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1160 0.30 Binding ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 400 0.32 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) 4.67 8.09 -39.97 2 5 -1 74 439.026 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 720 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 720 0.28 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 720 0.28 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) 4.35 8.55 -23.09 3 7 0 98 463.625 10 ↓
Hi High (pH 8-9.5) 4.30 8.51 -46.61 2 7 -1 99 462.617 11 ↓
Mid Mid (pH 6-8) 4.35 8.61 -52.67 2 7 -1 101 462.617 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.87 4.98 -30.72 5 8 0 121 464.613 9 ↓
Hi High (pH 8-9.5) 2.83 6.1 -61.49 4 8 -1 122 463.605 10 ↓
Hi High (pH 8-9.5) 2.83 4.93 -53.86 4 8 -1 122 463.605 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-methanesulfonamido-N-methoxy-benzamide 5-[[(4-tert-butylphenyl)methylca…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.15 7.21 -25.5 4 8 0 111 478.64 10 ↓
Hi High (pH 8-9.5) 3.11 7.15 -52.58 3 8 -1 111 477.632 11 ↓
Mid Mid (pH 6-8) 3.15 7.26 -57.81 3 8 -1 113 477.632 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.08 10.26 -53.48 2 7 -1 101 490.671 11 ↓
Hi High (pH 8-9.5) 5.04 10.15 -47.3 2 7 -1 99 490.671 12 ↓
Mid Mid (pH 6-8) 5.08 10.19 -22.88 3 7 0 98 491.679 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5900 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 5900 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 7.95 -39.69 2 6 -1 98 429.591 8 ↓
Hi High (pH 8-9.5) 3.71 8.05 -42.01 2 6 -1 96 429.591 9 ↓
Lo Low (pH 4.5-6) 3.75 8.01 -20.09 3 6 0 96 430.599 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 71 0.33 Binding ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 610 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 71 0.33 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1300 0.27 Binding ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 610 0.29 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) 3.95 8.43 -40.62 2 8 -1 120 449.578 9 ↓
Hi High (pH 8-9.5) 3.91 8.51 -43.17 2 8 -1 118 449.578 10 ↓
Lo Low (pH 4.5-6) 3.95 8.52 -19.88 3 8 0 118 450.586 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 80 0.35 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 80 0.35 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) 4.80 8.21 -39.54 2 5 -1 74 483.477 8 ↓
Hi High (pH 8-9.5) 4.76 8.32 -38.46 2 5 -1 72 483.477 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.41 8.9 -15.21 4 3 0 52 345.487 6 ↓
Lo Low (pH 4.5-6) 4.41 8.43 -32.88 4 3 1 52 346.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-benzyl-1-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]thiourea 3-benzyl-1-[(3-fluoro-4-methanes…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 9700 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 9700 0.29 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) 2.45 5.28 -42.32 2 5 -1 74 366.463 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]-1-(p-tolylmethyl)thiourea 3-[(3-fluoro-4-methanesulfonamid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 1500 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1500 0.33 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) 2.90 6.07 -45.23 2 5 -1 74 380.49 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]-1-(o-tolylmethyl)thiourea 3-[(3-fluoro-4-methanesulfonamid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 670 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 670 0.35 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 670 0.35 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) 2.85 6.12 -45.14 2 5 -1 74 380.49 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]-1-(m-tolylmethyl)thiourea 3-[(3-fluoro-4-methanesulfonamid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 1300 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1300 0.33 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) 2.88 6.06 -45.24 2 5 -1 74 380.49 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1100 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) 3.37 6.83 -45.06 2 5 -1 74 394.517 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]-1-[(4-propylphenyl)methyl]thiourea 3-[(3-fluoro-4-methanesulfonamid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 460 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 460 0.33 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 460 0.33 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) 3.76 7.61 -44.99 2 5 -1 74 408.544 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 470 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 470 0.32 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 470 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) 4.32 8.39 -44.95 2 5 -1 74 422.571 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]-1-[(4-isopropylphenyl)methyl]thiourea 3-[(3-fluoro-4-methanesulfonamid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 520 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 520 0.33 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 520 0.33 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) 3.96 7.32 -44.92 2 5 -1 74 408.544 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-tert-butylphenyl)methyl]-3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]thiourea 1-[(2-tert-butylphenyl)methyl]-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.11 7.8 -20.31 3 5 0 72 423.579 8 ↓
Mid Mid (pH 6-8) 4.11 7.86 -44.12 2 5 -1 74 422.571 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3,5-ditert-butylphenyl)methyl]-3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]thiourea 1-[(3,5-ditert-butylphenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 200 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 200 0.29 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 200 0.29 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) 5.79 10.02 -44.59 2 5 -1 74 478.679 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 340 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 340 0.36 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 340 0.36 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) 3.13 5.8 -42.04 2 5 -1 74 400.908 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 570 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 570 0.35 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 570 0.35 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) 3.26 5.9 -41.95 2 5 -1 74 445.359 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]-3-[(4-iodophenyl)methyl]thiourea 1-[(3-fluoro-4-methanesulfonamid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 630 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 630 0.35 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 630 0.35 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) 3.53 6.38 -41.8 2 5 -1 74 492.359 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-tert-butylphenyl)methyl]-2-cyano-3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]guanidine 1-[(4-tert-butylphenyl)methyl]-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 730 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 730 0.29 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 730 0.29 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) 3.39 10.04 -45.25 2 7 -1 108 430.529 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-tert-butylphenyl)methyl]-3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]-2-methoxy-guanidine 1-[(4-tert-butylphenyl)methyl]-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3100 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 3100 0.26 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) 3.58 8.05 -49.01 2 7 -1 94 435.545 10 ↓
Mid Mid (pH 6-8) 3.58 8.98 -53.48 3 7 0 96 436.553 10 ↓
Mid Mid (pH 6-8) 3.58 9 -54.49 3 7 0 96 436.553 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-benzyl-N-[(4-ethoxy-3-methoxy-phenyl)methyl]-N-methyl-1-sulfanyl-formamidine N'-benzyl-N-[(4-ethoxy-3-methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 9.84 -14.34 1 4 0 36 344.48 8 ↓
Ref Reference (pH 7) 3.35 10.48 -13.77 1 4 0 34 344.48 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-dibenzyl-N-(3-dimethylaminopropyl)-1-sulfanyl-formamidine N,N'-dibenzyl-N-(3-dimethylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 13.53 -41.43 2 3 1 22 342.532 9 ↓

Parameters Provided:

ring.id = 221850
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 = 221850 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=221850&filter.purchasability=annotated

Embed Link to Results