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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 1-benzyl-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine 1-benzyl-3-methyl-2,3,4,5-tetrah…

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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) 3.86 9.45 -27.52 2 2 1 16 253.369 2 ↓
Hi High (pH 8-9.5) 3.86 9.03 -2.22 1 2 0 15 252.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine 1-benzyl-3-methyl-2,3,4,5-tetrah…

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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) 3.86 9.13 -29.18 2 2 1 16 253.369 2 ↓
Hi High (pH 8-9.5) 3.86 8.93 -2.71 1 2 0 15 252.361 2 ↓

Analogs

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Popular Name: 7,8-difluoro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine 7,8-difluoro-2,3,4,5-tetrahydro-…

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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) 1.97 3.27 -40.23 3 2 1 29 185.197 0 ↓
Mid Mid (pH 6-8) 1.97 2.9 -3.24 2 2 0 24 184.189 0 ↓

Analogs

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Popular Name: 1-(3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)ethan-1-one 1-(3-methyl-2,3,4,5-tetrahydro-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) 1.82 5.02 -6.93 1 3 0 32 204.273 0 ↓
Mid Mid (pH 6-8) 1.82 5.5 -40.13 2 3 1 37 205.281 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)ethan-1-one 1-(3-methyl-2,3,4,5-tetrahydro-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) 1.82 5.02 -6.94 1 3 0 32 204.273 0 ↓
Mid Mid (pH 6-8) 1.82 5.5 -40.13 2 3 1 37 205.281 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate tert-butyl 2-methyl-2,3,4,5-tetr…

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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) 3.35 6.96 -5.62 1 4 0 42 262.353 2 ↓
Lo Low (pH 4.5-6) 3.35 7.42 -38.21 2 4 1 46 263.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate tert-butyl 2-methyl-2,3,4,5-tetr…

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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) 3.35 6.94 -5.63 1 4 0 42 262.353 2 ↓
Lo Low (pH 4.5-6) 3.35 7.4 -38.58 2 4 1 46 263.361 2 ↓

Analogs

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Popular Name: (2R)-2-(4-methyl-1,4-diazepane-1-carbothioyl)-N-[[2-methyl-4-(1,2,3,4-tetrahydro-1,5-benzodiazepine- (2R)-2-(4-methyl-1,4-diazepane-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 844 0.22 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 633 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 844 0.22 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 633 0.22 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 844 0.22 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 633 0.22 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) 3.48 13.47 -50.87 3 8 1 72 549.765 5 ↓
Hi High (pH 8-9.5) 3.48 11.13 -19.37 2 8 0 71 548.757 5 ↓
Lo Low (pH 4.5-6) 3.48 13.93 -94.62 4 8 2 77 550.773 5 ↓

Parameters Provided:

ring.id = 75921
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 = 75921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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