UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41712598
41712598

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Popular Name: 1-benzhydryl-3-(4-iodophenyl)urea 1-benzhydryl-3-(4-iodophenyl)urea

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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) 5.71 11.04 -9.66 2 3 0 41 428.273 4 ↓

Analogs

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Popular Name: 3-benzhydryl-1-(4-methoxyphenyl)urea 3-benzhydryl-1-(4-methoxyphenyl)…

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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) 4.68 9.2 -11.89 2 4 0 50 332.403 5 ↓

Analogs

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Popular Name: 3-benzhydryl-1-(4-hexylphenyl)urea 3-benzhydryl-1-(4-hexylphenyl)urea

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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) 7.50 14.47 -10.07 2 3 0 41 386.539 9 ↓

Analogs

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Popular Name: 3-[bis(4-fluorophenyl)methyl]-1-phenyl-urea 3-[bis(4-fluorophenyl)methyl]-1-…

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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) 4.95 10.04 -11.62 2 3 0 41 338.357 4 ↓

Analogs

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Popular Name: DNC007317 DNC007317

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 7050 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 7050 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) 5.98 10.95 -10.43 2 3 0 41 371.267 4 ↓

Analogs

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Popular Name: DNC007322 DNC007322

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 2900 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 2900 0.31 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) 6.24 11.16 -10.39 2 3 0 41 460.169 4 ↓

Analogs

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Popular Name: DNC007321 DNC007321

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1100 0.32 Binding ≤ 10μM
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1050 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 1100 0.32 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 1050 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) 6.66 11.47 -10.39 2 3 0 41 405.712 4 ↓

Analogs

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Popular Name: 1-[bis(4-chlorophenyl)methyl]-3-(4-bromophenyl)urea 1-[bis(4-chlorophenyl)methyl]-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1250 0.32 Binding ≤ 10μM
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 700 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 1250 0.32 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 700 0.33 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) 6.79 11.57 -10.31 2 3 0 41 450.163 4 ↓

Analogs

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Popular Name: 1-[bis(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea 1-[bis(4-bromophenyl)methyl]-3-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 450 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 650 0.33 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 650 0.33 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 450 0.34 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) 6.92 11.68 -10.29 2 3 0 41 494.614 4 ↓

Analogs

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Popular Name: 3-[bis(4-bromophenyl)methyl]-1-[4-(hydroxymethyl)phenyl]urea 3-[bis(4-bromophenyl)methyl]-1-[…

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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) 5.58 8.49 -12.43 3 4 0 61 490.195 5 ↓

Parameters Provided:

ring.id = 159695
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 = 159695 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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