UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13745641
13745641

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Popular Name: ethyl ethyl

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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) 5.09 12.95 -20.68 1 6 0 88 431.536 9 ↓
Lo Low (pH 4.5-6) 5.09 12.48 -35.57 2 6 1 89 432.544 9 ↓

Analogs

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Popular Name: 2-[4-(imidazol-1-ylmethyl)phenyl]benzenecarbothioamide 2-[4-(imidazol-1-ylmethyl)phenyl…

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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) 3.14 10.21 -19.5 2 3 0 44 293.395 4 ↓
Mid Mid (pH 6-8) 3.14 10.69 -38.27 3 3 1 45 294.403 4 ↓

Analogs

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Popular Name: butyl butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 0.7 0.35 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 0.7 0.35 Binding ≤ 1μM
AGTR2_RAT P35351 Angiotensin II Type 2 (AT-2) Receptor, Rat 2 0.33 Binding ≤ 1μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 0.7 0.35 Binding ≤ 10μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 0.7 0.35 Binding ≤ 10μM
AGTR2_RAT P35351 Angiotensin II Type 2 (AT-2) Receptor, Rat 2 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) 5.40 10.44 -73.91 0 8 -1 114 528.626 13 ↓

Analogs

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Popular Name: N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]acetamide N-[[2-[4-(imidazol-1-ylmethyl)ph…

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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) 2.26 10.2 -13.52 1 4 0 47 305.381 5 ↓
Mid Mid (pH 6-8) 2.26 10.7 -37.65 2 4 1 48 306.389 5 ↓

Analogs

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Popular Name: N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]methanesulfonamide N-[[2-[4-(imidazol-1-ylmethyl)ph…

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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) 2.27 7.96 -16.01 1 5 0 64 341.436 6 ↓
Mid Mid (pH 6-8) 2.27 8.47 -49.09 2 5 1 65 342.444 6 ↓

Analogs

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Popular Name: N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methoxy-acetamide N-[[2-[4-(imidazol-1-ylmethyl)ph…

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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) 2.20 10.37 -16.1 1 5 0 56 335.407 7 ↓
Mid Mid (pH 6-8) 2.20 10.89 -38.98 2 5 1 57 336.415 7 ↓

Analogs

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Popular Name: 1-[3-[4-(imidazol-1-ylmethyl)phenyl]phenyl]ethanone 1-[3-[4-(imidazol-1-ylmethyl)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) 3.26 11.65 -14.6 0 3 0 35 276.339 4 ↓
Mid Mid (pH 6-8) 3.26 12.17 -40.84 1 3 1 36 277.347 4 ↓

Analogs

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Popular Name: 4-[4-(imidazol-1-ylmethyl)phenyl]-N,N-dimethyl-benzamide 4-[4-(imidazol-1-ylmethyl)phenyl…

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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) 2.35 11.02 -15.95 0 4 0 38 305.381 4 ↓
Mid Mid (pH 6-8) 2.35 11.55 -43.32 1 4 1 39 306.389 4 ↓

Analogs

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Popular Name: 2-butyl-5-methylsulfanyl-3-[[4-[2-(prop-2-ynylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-ca 2-butyl-5-methylsulfanyl-3-[[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) 4.10 8.42 -132.91 1 9 -2 140 538.651 12 ↓
Mid Mid (pH 6-8) 4.10 8.68 -108.03 2 9 -1 141 539.659 12 ↓
Lo Low (pH 4.5-6) 4.47 10.05 -61.42 3 9 0 134 540.667 11 ↓

Analogs

38592842
38592842
39386551
39386551
39386552
39386552
31992540
31992540
31992538
31992538

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Popular Name: DNC008641 DNC008641

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 910 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 910 0.45 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 910 0.45 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 11.86 -34.72 1 2 1 19 249.337 3 ↓
Mid Mid (pH 6-8) 3.75 11.04 -8.23 0 2 0 18 248.329 3 ↓

Analogs

39386551
39386551
39386552
39386552
38592840
38592840

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Popular Name: DNC008641 DNC008641

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 910 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 910 0.45 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 910 0.45 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 11.86 -34.69 1 2 1 19 249.337 3 ↓
Mid Mid (pH 6-8) 3.75 11.05 -8.27 0 2 0 18 248.329 3 ↓

Parameters Provided:

ring.id = 13852
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 = 13852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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