ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35368946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-bromothiophene-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(5-bromothiophene-2-carbonyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	4.13	-12.51	2	5	0	75	365.208	2	↓ MOL2 SDF SMILES Flexibase

35368947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-methylfuran-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(5-methylfuran-2-carbonyl)-1,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.29	3.7	-13.32	2	6	0	88	284.271	2	↓ MOL2 SDF SMILES Flexibase

35368948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-methylthiophene-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(3-methylthiophene-2-carbonyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	4.07	-13.6	2	5	0	75	300.339	2	↓ MOL2 SDF SMILES Flexibase

35368949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-methylthiophene-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(5-methylthiophene-2-carbonyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	4.22	-13.97	2	5	0	75	300.339	2	↓ MOL2 SDF SMILES Flexibase

35368950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(furan-3-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(furan-3-carbonyl)-1,5-dihydro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.76	2.58	-17.3	2	6	0	88	270.244	2	↓ MOL2 SDF SMILES Flexibase

35368951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-methylfuran-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(3-methylfuran-2-carbonyl)-1,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	3.57	-13.79	2	6	0	88	284.271	2	↓ MOL2 SDF SMILES Flexibase

35368952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2-methylfuran-3-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(2-methylfuran-3-carbonyl)-1,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	3.37	-14.59	2	6	0	88	284.271	2	↓ MOL2 SDF SMILES Flexibase

35368953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(thiophene-3-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(thiophene-3-carbonyl)-1,5-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	3.46	-15.69	2	5	0	75	286.312	2	↓ MOL2 SDF SMILES Flexibase

35368954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(thiophene-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(thiophene-2-carbonyl)-1,5-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	3.41	-14.07	2	5	0	75	286.312	2	↓ MOL2 SDF SMILES Flexibase

35368955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(furan-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(furan-2-carbonyl)-1,5-dihydro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	2.87	-14.06	2	6	0	88	270.244	2	↓ MOL2 SDF SMILES Flexibase

35368956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-bromofuran-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(5-bromofuran-2-carbonyl)-1,5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	3.61	-11.21	2	6	0	88	349.14	2	↓ MOL2 SDF SMILES Flexibase

51171191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-chlorothiophene-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-(5-chlorothiophene-2-carbonyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	4.02	-12.58	2	5	0	75	320.757	2	↓ MOL2 SDF SMILES Flexibase

51171367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-amino-(5-chloro-2-thienyl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-amino-(5-chloro-2-thienyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	2.73	-65.75	5	5	1	86	322.797	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	1.38	-46.47	4	5	-1	98	320.781	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	2.4	-11.48	4	5	0	84	321.789	2	↓ MOL2 SDF SMILES Flexibase

51171369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-amino-(5-chloro-2-thienyl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-amino-(5-chloro-2-thienyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	2.73	-65.73	5	5	1	86	322.797	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	1.38	-46.84	4	5	-1	98	320.781	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	2.4	-11.97	4	5	0	84	321.789	2	↓ MOL2 SDF SMILES Flexibase

48629024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-hydroxy-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-hydroxy-[(3R)-tetrahydrof…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.03	-0.3	-12.59	3	6	0	88	276.292	2	↓ MOL2 SDF SMILES Flexibase

48629026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-hydroxy-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-hydroxy-[(3R)-tetrahydrof…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.03	-0.54	-13.62	3	6	0	88	276.292	2	↓ MOL2 SDF SMILES Flexibase

48629028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-hydroxy-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-hydroxy-[(3S)-tetrahydrof…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.03	-0.44	-13.69	3	6	0	88	276.292	2	↓ MOL2 SDF SMILES Flexibase

48629030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-hydroxy-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-hydroxy-[(3S)-tetrahydrof…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.03	-0.22	-12.9	3	6	0	88	276.292	2	↓ MOL2 SDF SMILES Flexibase

48629717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-chloro-[(3R)-tetrahydrofu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	2.86	-13.91	2	5	0	67	294.738	2	↓ MOL2 SDF SMILES Flexibase

48629718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-chloro-[(3R)-tetrahydrofu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	2.86	-13.27	2	5	0	67	294.738	2	↓ MOL2 SDF SMILES Flexibase

48629719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-chloro-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-chloro-[(3S)-tetrahydrofu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	2.83	-12.73	2	5	0	67	294.738	2	↓ MOL2 SDF SMILES Flexibase

48629720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-chloro-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-chloro-[(3S)-tetrahydrofu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	2.86	-12.52	2	5	0	67	294.738	2	↓ MOL2 SDF SMILES Flexibase

48630088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-bromo-[(3R)-tetrahydrofur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	2.94	-12.22	2	5	0	67	339.189	2	↓ MOL2 SDF SMILES Flexibase

48630089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-bromo-[(3R)-tetrahydrofur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	2.94	-12.95	2	5	0	67	339.189	2	↓ MOL2 SDF SMILES Flexibase

48630090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-bromo-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(R)-bromo-[(3S)-tetrahydrofur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	2.88	-12.47	2	5	0	67	339.189	2	↓ MOL2 SDF SMILES Flexibase

48630091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-bromo-[(3S)-tetrahydrofuran-3-yl]methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[(S)-bromo-[(3S)-tetrahydrofur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	2.95	-12.28	2	5	0	67	339.189	2	↓ MOL2 SDF SMILES Flexibase

36130729

Analogs

4907715

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3R)-3-methyl-7-(4-methylpiperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.04	-1.2	-14.89	2	8	0	99	352.416	2	↓ MOL2 SDF SMILES Flexibase

36130731

Analogs

4907715

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3S)-3-methyl-7-(4-methylpiperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.04	-1.17	-14.94	2	8	0	99	352.416	2	↓ MOL2 SDF SMILES Flexibase

36130733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-7-(4-propylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3R)-3-methyl-7-(4-propylpiperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	0.38	-14.67	2	8	0	99	380.47	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	2.61	-57.66	3	8	1	100	381.478	4	↓ MOL2 SDF SMILES Flexibase

36130735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-7-(4-propylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3S)-3-methyl-7-(4-propylpiperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	0.37	-14.58	2	8	0	99	380.47	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	2.6	-56.66	3	8	1	100	381.478	4	↓ MOL2 SDF SMILES Flexibase

36130738

Analogs

4907715

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-7-(4-ethylpiperazin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3R)-7-(4-ethylpiperazin-1-yl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.41	-0.38	-14.75	2	8	0	99	366.443	3	↓ MOL2 SDF SMILES Flexibase

36130740

Analogs

4907715

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-7-(4-ethylpiperazin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (3S)-7-(4-ethylpiperazin-1-yl)su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.41	-0.39	-14.71	2	8	0	99	366.443	3	↓ MOL2 SDF SMILES Flexibase

21540538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dioxo-N-sec-butyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide 2,4-dioxo-N-sec-butyl-1,5-dihydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.63	-0.3	-17.46	3	7	0	104	311.363	4	↓ MOL2 SDF SMILES Flexibase

21540540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dioxo-N-sec-butyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide 2,4-dioxo-N-sec-butyl-1,5-dihydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.63	-0.23	-17.07	3	7	0	104	311.363	4	↓ MOL2 SDF SMILES Flexibase

21540543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dioxo-N,N-dipropyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide 2,4-dioxo-N,N-dipropyl-1,5-dihyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	2.48	-15.88	2	7	0	96	339.417	6	↓ MOL2 SDF SMILES Flexibase

21540546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	2.76	-21.93	2	9	0	122	395.437	5	↓ MOL2 SDF SMILES Flexibase

21540548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[4-(2-methoxyphenyl)piperazin-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	1.78	-18.66	2	9	0	108	430.486	4	↓ MOL2 SDF SMILES Flexibase

21540550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2R)-2-methyl-1-piperidyl]sulfonyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[[(2R)-2-methyl-1-piperidyl]su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	1.79	-15.38	2	7	0	96	337.401	2	↓ MOL2 SDF SMILES Flexibase

21540551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S)-2-methyl-1-piperidyl]sulfonyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[[(2S)-2-methyl-1-piperidyl]su…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	1.78	-15.5	2	7	0	96	337.401	2	↓ MOL2 SDF SMILES Flexibase

21540563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-yl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide N-(1,3-benzodioxol-5-yl)-2,4-dio…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	-0.13	-19.27	3	9	0	123	375.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	-0.06	-39.58	2	9	-1	125	374.354	3	↓ MOL2 SDF SMILES Flexibase

21540565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-[4-(4-fluorophenyl)piperazin-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	2.26	-18.95	2	8	0	99	418.45	3	↓ MOL2 SDF SMILES Flexibase

21540568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2,4-dioxo-N-(p-tolyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide N-methyl-2,4-dioxo-N-(p-tolyl)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	3.25	-17.56	2	7	0	96	359.407	3	↓ MOL2 SDF SMILES Flexibase

21540571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide N,N-diethyl-2,4-dioxo-1,5-dihydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.42	0.93	-15.92	2	7	0	96	311.363	4	↓ MOL2 SDF SMILES Flexibase

21540573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-morpholinosulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione 7-morpholinosulfonyl-1,5-dihydro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.49	-1.2	-17.51	2	8	0	105	325.346	2	↓ MOL2 SDF SMILES Flexibase

21540575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dioxo-N-phenyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide 2,4-dioxo-N-phenyl-1,5-dihydro-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.12	1.11	-17.27	3	7	0	104	331.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	1.19	-42.4	2	7	-1	106	330.345	3	↓ MOL2 SDF SMILES Flexibase

21540577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide N-[(4-ethoxyphenyl)methyl]-2,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	1.55	-19.6	3	8	0	114	389.433	6	↓ MOL2 SDF SMILES Flexibase

21540579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,5-dihydro-1,5-benzodiazepine-2 7-[[(2R)-2-ethyl-6-methyl-2,3-di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	3.98	-17.48	2	8	0	105	415.471	3	↓ MOL2 SDF SMILES Flexibase

21540581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,5-dihydro-1,5-benzodiazepine-2 7-[[(2S)-2-ethyl-6-methyl-2,3-di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	3.93	-17.34	2	8	0	105	415.471	3	↓ MOL2 SDF SMILES Flexibase

12536252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-morpholinophenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide N-(4-morpholinophenyl)-2,4-dioxo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	-0.13	-16.96	3	9	0	117	416.459	4	↓ MOL2 SDF SMILES Flexibase

24989537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-diethylamino-N'-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]benzohydrazide 4-diethylamino-N'-[(2,4-dioxo-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	2	-26.35	4	10	0	137	445.501	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.29	-55.17	3	10	-1	139	444.493	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16260
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 = 16260 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16260&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "16260"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations