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

33819154
33819154
34874636
34874636
34874637
34874637
35796220
35796220
35796224
35796224

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Popular Name: 2-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide 2-methoxy-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 3000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 1100 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) 3.19 7.28 -24.51 2 6 0 80 385.423 4 ↓

Analogs

34874636
34874636
34874637
34874637
35796220
35796220
35796224
35796224
33819153
33819153

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Popular Name: 2-methoxy-N-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide 2-methoxy-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 3000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 1100 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) 3.19 7.27 -24.43 2 6 0 80 385.423 4 ↓

Analogs

33819156
33819156

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

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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 5500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 5500 0.27 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) 2.63 6.68 -15.48 2 5 0 71 355.397 3 ↓

Analogs

33819155
33819155

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

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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 5500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 5500 0.27 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) 2.63 6.72 -20.8 2 5 0 71 355.397 3 ↓

Analogs

33819163
33819163

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

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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 7400 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 7400 0.24 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) 2.57 7.33 -19.52 2 8 0 116 400.394 4 ↓

Analogs

33819162
33819162

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

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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 7400 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 7400 0.24 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) 2.57 7.38 -27.09 2 8 0 116 400.394 4 ↓

Analogs

33819204
33819204

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Popular Name: (3S)-3-[(2-methoxyphenyl)methylamino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (3S)-3-[(2-methoxyphenyl)methyla…

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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 7.6 -31.83 3 5 1 67 372.448 5 ↓
Hi High (pH 8-9.5) 3.01 6.39 -12.22 2 5 0 63 371.44 5 ↓

Analogs

33819203
33819203

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Popular Name: (3R)-3-[(2-methoxyphenyl)methylamino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (3R)-3-[(2-methoxyphenyl)methyla…

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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 7.6 -31.36 3 5 1 67 372.448 5 ↓
Hi High (pH 8-9.5) 3.01 6.59 -11.44 2 5 0 63 371.44 5 ↓

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

33819226
33819226
34874636
34874636
34874637
34874637
3948284
3948284

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Popular Name: N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-methoxy-benzamide N-[(3S)-7-chloro-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 6100 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 6100 0.24 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) 3.84 7.74 -17.6 2 6 0 80 419.868 4 ↓

Analogs

33819225
33819225
3948284
3948284

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Popular Name: N-[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-methoxy-benzamide N-[(3R)-7-chloro-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 6100 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 6100 0.24 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) 3.84 7.74 -17.64 2 6 0 80 419.868 4 ↓

Analogs

33819258
33819258

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

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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 600 0.26 Functional ≤ 10μM
Z50678-2-O Respiratory Syncytial Virus (cluster #2 Of 2), Other Other 2000 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 2000 0.24 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 4.76 -24.88 2 8 0 114 463.515 5 ↓

Analogs

33819257
33819257

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

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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 2000 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 2000 0.24 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 4.79 -30 2 8 0 114 463.515 5 ↓

Analogs

33819329
33819329

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Popular Name: 2-methoxy-N-[(3S)-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide 2-methoxy-N-[(3S)-2-oxo-5-[3-(tr…

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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) 4.06 8.28 -27.1 2 6 0 80 453.42 5 ↓

Analogs

33819328
33819328

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Popular Name: 2-methoxy-N-[(3R)-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide 2-methoxy-N-[(3R)-2-oxo-5-[3-(tr…

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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) 4.06 8.29 -27.1 2 6 0 80 453.42 5 ↓

Analogs

33819335
33819335
34874636
34874636
34874637
34874637
28572435
28572435
28572436
28572436

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Popular Name: 2-methoxy-N-[(3S)-5-(3-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide 2-methoxy-N-[(3S)-5-(3-methoxyph…

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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) 3.22 6.59 -27.79 2 7 0 89 415.449 5 ↓

Analogs

34874636
34874636
34874637
34874637
33819334
33819334
28572435
28572435

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Popular Name: 2-methoxy-N-[(3R)-5-(3-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide 2-methoxy-N-[(3R)-5-(3-methoxyph…

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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) 3.22 6.6 -23.86 2 7 0 89 415.449 5 ↓

Analogs

33819341
33819341

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Popular Name: 2-methoxy-N-[(3R)-8-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide 2-methoxy-N-[(3R)-8-methyl-2-oxo…

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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) 3.61 7.95 -23.13 2 6 0 80 399.45 4 ↓

Analogs

33819340
33819340

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Popular Name: 2-methoxy-N-[(3S)-8-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide 2-methoxy-N-[(3S)-8-methyl-2-oxo…

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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) 3.61 7.96 -23.12 2 6 0 80 399.45 4 ↓

Analogs

33819345
33819345

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

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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 4800 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 4800 0.25 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) 2.69 7.38 -21.43 2 6 0 74 398.466 4 ↓

Analogs

33819344
33819344

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

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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 4800 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50678 Z50678 Respiratory Syncytial Virus 4800 0.25 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) 2.69 7.38 -21.35 2 6 0 74 398.466 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

36143559
36143559

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Popular Name: [(3R)-1-[2-[[(2S,3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]amino]-2-oxo-ethyl]-2-oxo-5-phenyl-3H-1,4- [(3R)-1-[2-[[(2S,3S)-2-hydroxy-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8790 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 8790 0.17 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) 2.62 5.17 -28.1 3 12 0 156 572.574 9 ↓

Analogs

36143555
36143555

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Popular Name: [(3R)-1-[2-[[(2R,3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]amino]-2-oxo-ethyl]-2-oxo-5-phenyl-3H-1,4- [(3R)-1-[2-[[(2R,3S)-2-hydroxy-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8790 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 8790 0.17 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) 2.62 5.43 -24.64 3 12 0 156 572.574 9 ↓

Analogs

36143567
36143567
59353180
59353180
59353181
59353181

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Popular Name: [(3R)-1-[2-[[(2S,3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]amino]-2-oxo-ethyl]-2-oxo-5-phenyl-3H-1,4- [(3R)-1-[2-[[(2S,3S)-2-hydroxy-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8250 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 8250 0.17 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) 3.61 7.31 -26.08 3 11 0 147 591.02 8 ↓

Analogs

59353180
59353180
59353181
59353181
36143563
36143563

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Popular Name: [(3R)-1-[2-[[(2R,3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]amino]-2-oxo-ethyl]-2-oxo-5-phenyl-3H-1,4- [(3R)-1-[2-[[(2R,3S)-2-hydroxy-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8250 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 8250 0.17 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) 3.61 7.57 -22.63 3 11 0 147 591.02 8 ↓

Analogs

36209887
36209887
20729879
20729879
20729887
20729887

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Popular Name: (3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]-3-[(1S)-1-methylpropyl (3R)-7-chloro-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) 6.11 14.29 -16.82 0 5 0 53 514.497 6 ↓

Analogs

36209884
36209884
20729879
20729879
20729887
20729887

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Popular Name: (3S)-7-chloro-5-(2-chlorophenyl)-1-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]-3-[(1S)-1-methylpropyl (3S)-7-chloro-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) 6.11 13.32 -10.95 0 5 0 53 514.497 6 ↓

Analogs

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Popular Name: 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]sulfan 3-(2,4-difluorophenyl)-1-heptyl-…

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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 6960 0.17 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6960 0.17 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 6960 0.17 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 6960 0.17 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) 7.97 16.58 -17.67 2 6 0 74 606.783 15 ↓

Analogs

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Popular Name: 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]sulfan 3-(2,4-difluorophenyl)-1-heptyl-…

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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 6960 0.17 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6960 0.17 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 6960 0.17 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 6960 0.17 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) 7.97 16.98 -14.32 2 6 0 74 606.783 15 ↓

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

60220866
60220866

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Popular Name: [(3R)-5-methyl-1-[2-(N-methylanilino)-2-oxo-ethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl] [(3R)-5-methyl-1-[2-(N-methylani…

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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) 3.51 8.14 -23.54 1 8 0 91 470.529 7 ↓
Mid Mid (pH 6-8) 3.51 9.62 -34.83 2 8 1 93 471.537 7 ↓

Analogs

60220863
60220863

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Popular Name: [(3S)-5-methyl-1-[2-(N-methylanilino)-2-oxo-ethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl] [(3S)-5-methyl-1-[2-(N-methylani…

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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) 3.51 8.19 -21.21 1 8 0 91 470.529 7 ↓
Mid Mid (pH 6-8) 3.51 9.65 -39.89 2 8 1 93 471.537 7 ↓

Analogs

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Popular Name: 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]p 1-[(3R)-5-cyclohexyl-1-methyl-2-…

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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) 3.88 9.89 -36.55 4 11 1 133 488.576 5 ↓
Mid Mid (pH 6-8) 3.88 9.93 -63 3 11 0 131 487.568 5 ↓
Lo Low (pH 4.5-6) 3.88 10.04 -38.12 4 11 1 133 488.576 5 ↓

Parameters Provided:

ring.id = 187
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 = 187 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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