UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3830724
3830724

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Popular Name: MI) MI)

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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) 1.56 -6.28 -13.65 2 5 0 73 348.761 3 ↓

Analogs

896595
896595

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Popular Name: Lorazepam Lorazepam

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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) 2.47 1.26 -9.16 2 4 0 62 321.163 1 ↓

Analogs

2040287
2040287

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Popular Name: Lormetazepam Lormetazepam

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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) 2.71 -4.54 -12.09 1 4 0 52 335.19 1 ↓

Analogs

509440
509440

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Popular Name: Oxazepam Oxazepam

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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) 1.84 1.04 -8.23 2 4 0 62 286.718 1 ↓
Hi High (pH 8-9.5) 2.02 -1.08 -50.39 1 4 -1 68 285.71 1 ↓

Analogs

896634
896634

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Popular Name: Temazepam Temazepam

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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) 2.08 2.69 -8.81 1 4 0 53 300.745 1 ↓

Analogs

33700471
33700471
33700473
33700473
33700475
33700475

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Popular Name: (3R)-7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one (3R)-7-bromo-5-(2-chlorophenyl)-…

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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) 3.01 4.03 -9.44 1 5 0 60 423.694 5 ↓

Analogs

33700471
33700471
33700473
33700473
33700475
33700475

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Popular Name: (3S)-7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one (3S)-7-bromo-5-(2-chlorophenyl)-…

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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) 3.01 4.12 -10.2 1 5 0 60 423.694 5 ↓

Analogs

33819142
33819142
33819274
33819274

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Popular Name: 1,1-diethyl-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea 1,1-diethyl-3-[(3S)-2-oxo-5-phen…

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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) 2.80 6.45 -15.38 2 6 0 74 350.422 4 ↓
Lo Low (pH 4.5-6) 2.80 7.28 -30.04 3 6 1 75 351.43 4 ↓

Analogs

33819274
33819274
33819141
33819141

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Popular Name: 1,1-diethyl-3-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea 1,1-diethyl-3-[(3R)-2-oxo-5-phen…

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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) 2.80 6.44 -15.47 2 6 0 74 350.422 4 ↓
Lo Low (pH 4.5-6) 2.80 7.28 -30.27 3 6 1 75 351.43 4 ↓

Analogs

33819148
33819148
33819149
33819149
33819150
33819150

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Popular Name: 2-methyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanamide 2-methyl-N-[(3S)-2-oxo-5-phenyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50678-2-O Respiratory Syncytial Virus (cluster #2 Of 2), Other Other 9500 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 9500 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) 2.04 5.06 -13.83 2 5 0 71 321.38 3 ↓
Lo Low (pH 4.5-6) 2.04 5.88 -30.72 3 5 1 72 322.388 3 ↓

Analogs

33819149
33819149
33819150
33819150
33819147
33819147

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Popular Name: 2-methyl-N-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanamide 2-methyl-N-[(3R)-2-oxo-5-phenyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50678-2-O Respiratory Syncytial Virus (cluster #2 Of 2), Other Other 9500 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 9500 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) 2.04 5.05 -13.78 2 5 0 71 321.38 3 ↓
Lo Low (pH 4.5-6) 2.04 5.88 -30.64 3 5 1 72 322.388 3 ↓

Analogs

33819150
33819150
33819147
33819147
33819148
33819148

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Popular Name: 2,2-dimethyl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanamide 2,2-dimethyl-N-[(3S)-2-oxo-5-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) 2.95 5.63 -13.72 2 5 0 71 335.407 3 ↓
Lo Low (pH 4.5-6) 2.95 6.46 -30.43 3 5 1 72 336.415 3 ↓

Analogs

33819147
33819147
33819148
33819148

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Popular Name: 2,2-dimethyl-N-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanamide 2,2-dimethyl-N-[(3R)-2-oxo-5-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) 2.95 5.68 -19.04 2 5 0 71 335.407 3 ↓
Lo Low (pH 4.5-6) 2.95 6.47 -33.41 3 5 1 72 336.415 3 ↓

Analogs

86305
86305

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Popular Name: N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide N-[(3S)-7-chloro-2-oxo-5-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) 1.62 4.12 -11.91 2 5 0 71 327.771 2 ↓

Analogs

86305
86305

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Popular Name: N-[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide N-[(3R)-7-chloro-2-oxo-5-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) 1.62 4.19 -15.35 2 5 0 71 327.771 2 ↓

Analogs

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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) 2.32 8.44 -11.77 0 5 0 59 322.364 5 ↓

Analogs

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Popular Name: (3S)-3-(hydroxymethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (3S)-3-(hydroxymethyl)-5-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) 1.20 1.76 -12.11 2 4 0 62 266.3 2 ↓
Hi High (pH 8-9.5) 1.38 -0.14 -53.25 1 4 -1 68 265.292 2 ↓

Analogs

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Popular Name: 1-heptyl-3-isopropyl-1-[5-[[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]sulfanyl]pentyl]u 1-heptyl-3-isopropyl-1-[5-[[(3R)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6530 0.19 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6530 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 6530 0.19 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 6530 0.19 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) 7.25 14.41 -19.32 2 6 0 74 536.786 15 ↓

Analogs

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Popular Name: 1-heptyl-3-isopropyl-1-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]sulfanyl]pentyl]u 1-heptyl-3-isopropyl-1-[5-[[(3S)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6530 0.19 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6530 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 6530 0.19 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 6530 0.19 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) 7.25 14.76 -16.44 2 6 0 74 536.786 15 ↓

Analogs

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Popular Name: N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-7-yl)acetamide N-(1-methyl-2-oxo-5-phenyl-3H-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) 1.28 5.3 -13.82 1 5 0 62 307.353 2 ↓

Analogs

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Popular Name: (3S)-3-isopropyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (3S)-3-isopropyl-1-methyl-5-phen…

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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) 3.19 8.12 -9.78 0 3 0 33 292.382 2 ↓
Lo Low (pH 4.5-6) 3.19 8.9 -27 1 3 1 34 293.39 2 ↓

Parameters Provided:

ring.id = 186
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 = 186 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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