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

20900704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)azepane-1-carboxamide N-(5-methyl-6-oxo-benzo[b][1,4]b…

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)	4.78	10.9	-14.92	1	5	0	54	381.501	1	↓ MOL2 SDF SMILES Flexibase

20900706

Analogs

20900708

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-3-[[(2S)-tetrahydrofuran-2-yl]methyl]urea 1-(5-ethyl-6-oxo-benzo[b][1,4]be…

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)	3.87	7.46	-17	2	6	0	72	397.5	4	↓ MOL2 SDF SMILES Flexibase

20900708

Analogs

20900706

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-3-[[(2R)-tetrahydrofuran-2-yl]methyl]urea 1-(5-ethyl-6-oxo-benzo[b][1,4]be…

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)	3.87	7.51	-17.32	2	6	0	72	397.5	4	↓ MOL2 SDF SMILES Flexibase

20900710

Analogs

20900712

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea 3-(5-ethyl-6-oxo-benzo[b][1,4]be…

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)	4.29	10.5	-53.13	3	6	1	68	425.578	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	8.24	-16.89	2	6	0	66	424.57	5	↓ MOL2 SDF SMILES Flexibase

20900712

Analogs

20900710

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]urea 3-(5-ethyl-6-oxo-benzo[b][1,4]be…

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)	4.29	10.01	-52.7	3	6	1	68	425.578	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	7.64	-17.79	2	6	0	66	424.57	5	↓ MOL2 SDF SMILES Flexibase

20900714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-benzyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-3-(2-pyridylmethyl)urea 1-(5-benzyl-6-oxo-benzo[b][1,4]b…

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)	4.94	11.4	-17.87	2	6	0	76	466.566	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.94	11.78	-52.22	3	6	1	77	467.574	5	↓ MOL2 SDF SMILES Flexibase

64977730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dichloro-N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)benzamide 3,4-dichloro-N-(5-ethyl-6-oxo-be…

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)	6.16	11.88	-15.13	1	4	0	51	443.355	3	↓ MOL2 SDF SMILES Flexibase

64977732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)furan-2-carboxamide N-(5-ethyl-6-oxo-benzo[b][1,4]be…

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)	4.13	8.94	-13.31	1	5	0	64	364.426	3	↓ MOL2 SDF SMILES Flexibase

64977733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)acetamide N-(5-ethyl-6-oxo-benzo[b][1,4]be…

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)	3.20	7.82	-17.26	1	4	0	51	312.394	2	↓ MOL2 SDF SMILES Flexibase

64979711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-methyl-5-[(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)carbamoyl]phenyl]furan-2-carboxamide N-[2-methyl-5-[(5-methyl-6-oxo-b…

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)	5.02	10.98	-23.65	2	7	0	93	483.549	4	↓ MOL2 SDF SMILES Flexibase

64979712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)carbamoyl]phenyl]furan-2-carboxamide N-[4-[(5-methyl-6-oxo-benzo[b][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)	4.65	10.07	-17.84	2	7	0	93	469.522	4	↓ MOL2 SDF SMILES Flexibase

64979715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-benzamido-N-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)benzamide 4-benzamido-N-(5-methyl-6-oxo-be…

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)	5.39	12.06	-18.39	2	6	0	80	479.561	4	↓ MOL2 SDF SMILES Flexibase

64979716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzenesulfonamido)-N-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)acetamide 2-(benzenesulfonamido)-N-(5-meth…

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)	3.85	6.44	-24.54	2	7	0	97	453.545	5	↓ MOL2 SDF SMILES Flexibase

64979717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)furan-2-carboxamide N-(5-methyl-6-oxo-benzo[b][1,4]b…

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)	3.76	8.05	-13.49	1	5	0	64	350.399	2	↓ MOL2 SDF SMILES Flexibase

64979720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,5-dimethylpyrrol-1-yl)-N-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)benzamide 4-(2,5-dimethylpyrrol-1-yl)-N-(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)	5.20	14.06	-15.5	1	5	0	56	453.567	3	↓ MOL2 SDF SMILES Flexibase

64979721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-bromophenyl)-N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)acetamide 2-(2-bromophenyl)-N-(5-ethyl-6-o…

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)	5.73	12.13	-17.97	1	4	0	51	467.388	4	↓ MOL2 SDF SMILES Flexibase

64979725

Analogs

21355111
21355116

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)carbamoyl]-2-methyl-propyl]furan-2-carbox N-[(1R)-1-[(5-ethyl-6-oxo-benzo[…

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)	4.35	9.48	-15.48	2	7	0	93	463.559	6	↓ MOL2 SDF SMILES Flexibase

64979726

Analogs

21355111
21355116

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)carbamoyl]-2-methyl-propyl]furan-2-carbox N-[(1S)-1-[(5-ethyl-6-oxo-benzo[…

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)	4.35	9.77	-15.46	2	7	0	93	463.559	6	↓ MOL2 SDF SMILES Flexibase

64979727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chlorophenyl)-N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)-5-oxo-pyrrolidine-3-carbo (3R)-1-(3-chlorophenyl)-N-(5-eth…

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)	4.91	12.39	-21.53	1	6	0	71	492	4	↓ MOL2 SDF SMILES Flexibase

64979728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chlorophenyl)-N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)-5-oxo-pyrrolidine-3-carbo (3S)-1-(3-chlorophenyl)-N-(5-eth…

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)	4.91	12.44	-26.22	1	6	0	71	492	4	↓ MOL2 SDF SMILES Flexibase

64979729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)-2-(p-tolylsulfonylamino)propanamide (2R)-N-(5-ethyl-6-oxo-benzo[b][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)	4.64	8.58	-24.58	2	7	0	97	495.626	6	↓ MOL2 SDF SMILES Flexibase

64979730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)-2-(p-tolylsulfonylamino)propanamide (2S)-N-(5-ethyl-6-oxo-benzo[b][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)	4.64	8.65	-23.19	2	7	0	97	495.626	6	↓ MOL2 SDF SMILES Flexibase

64979732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)-3-(p-tolylsulfonyl)propanamide N-(5-ethyl-6-oxo-benzo[b][1,4]be…

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)	4.38	10.12	-23.11	1	6	0	85	480.611	6	↓ MOL2 SDF SMILES Flexibase

64979733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)carbamoyl]phenyl]furan-2-carboxamide N-[3-[(5-ethyl-6-oxo-benzo[b][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)	5.00	10.94	-23.85	2	7	0	93	483.549	5	↓ MOL2 SDF SMILES Flexibase

64979739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)-4-fluoro-benzamide 3-chloro-N-(5-ethyl-6-oxo-benzo[…

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)	5.64	11.48	-15.73	1	4	0	51	426.9	3	↓ MOL2 SDF SMILES Flexibase

64979740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-2-yl)-4-(trifluoromethyl)benzamide N-(5-ethyl-6-oxo-benzo[b][1,4]be…

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)	5.77	11.92	-14.26	1	4	0	51	442.462	4	↓ MOL2 SDF SMILES Flexibase

64979741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)carbamoyl]phenyl]furan-2-carboxamide N-[4-[(6-oxo-5-propyl-benzo[b][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)	5.53	11.72	-17.69	2	7	0	93	497.576	6	↓ MOL2 SDF SMILES Flexibase

64979742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-oxo-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)chromene-3-carboxamide 2-oxo-N-(6-oxo-5-propyl-benzo[b]…

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)	5.38	13.11	-15.71	1	6	0	81	456.523	4	↓ MOL2 SDF SMILES Flexibase

64979743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-[(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)amino]ethyl]furan-2-carboxamide N-[2-oxo-2-[(6-oxo-5-propyl-benz…

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)	4.11	8.2	-19.65	2	7	0	93	435.505	6	↓ MOL2 SDF SMILES Flexibase

64979744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-2-oxo-2-[(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)amino]ethyl]furan-2-carbo N-[(1R)-1-methyl-2-oxo-2-[(6-oxo…

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)	4.07	9.04	-19.74	2	7	0	93	449.532	6	↓ MOL2 SDF SMILES Flexibase

64979745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-2-oxo-2-[(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)amino]ethyl]furan-2-carbo N-[(1S)-1-methyl-2-oxo-2-[(6-oxo…

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)	4.07	9.03	-19.76	2	7	0	93	449.532	6	↓ MOL2 SDF SMILES Flexibase

64979746

Analogs

21355111
21355116

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-methyl-1-[(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)carbamoyl]propyl]furan-2-carbox N-[(1R)-2-methyl-1-[(6-oxo-5-pro…

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)	4.85	10.24	-15.4	2	7	0	93	477.586	7	↓ MOL2 SDF SMILES Flexibase

64979747

Analogs

21355111
21355116

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-methyl-1-[(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)carbamoyl]propyl]furan-2-carbox N-[(1S)-2-methyl-1-[(6-oxo-5-pro…

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)	4.85	10.53	-15.41	2	7	0	93	477.586	7	↓ MOL2 SDF SMILES Flexibase

64979748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(4-chlorophenyl)acetyl]amino]-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)acetamide 2-[[2-(4-chlorophenyl)acetyl]ami…

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)	5.62	11.4	-19.6	2	6	0	80	494.016	7	↓ MOL2 SDF SMILES Flexibase

64979749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-c (3R)-1-(3,4-dimethylphenyl)-5-ox…

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)	5.58	13.84	-22.56	1	6	0	71	499.636	5	↓ MOL2 SDF SMILES Flexibase

64979750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-c (3S)-1-(3,4-dimethylphenyl)-5-ox…

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)	5.58	13.88	-28.11	1	6	0	71	499.636	5	↓ MOL2 SDF SMILES Flexibase

64979751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-5-oxo-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)-1-(p-tolyl)pyrrolidine-3-carboxamide (3R)-5-oxo-N-(6-oxo-5-propyl-ben…

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)	5.20	13.31	-22.33	1	6	0	71	485.609	5	↓ MOL2 SDF SMILES Flexibase

64979752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-oxo-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)-1-(p-tolyl)pyrrolidine-3-carboxamide (3S)-5-oxo-N-(6-oxo-5-propyl-ben…

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)	5.20	13.36	-27.83	1	6	0	71	485.609	5	↓ MOL2 SDF SMILES Flexibase

64979753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chlorophenyl)-5-oxo-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carbo (3R)-1-(3-chlorophenyl)-5-oxo-N-…

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)	5.41	13.16	-21.39	1	6	0	71	506.027	5	↓ MOL2 SDF SMILES Flexibase

64979754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chlorophenyl)-5-oxo-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carbo (3S)-1-(3-chlorophenyl)-5-oxo-N-…

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)	5.41	13.2	-26.11	1	6	0	71	506.027	5	↓ MOL2 SDF SMILES Flexibase

64979755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)-2-(p-tolylsulfonylamino)propanamide (2R)-N-(6-oxo-5-propyl-benzo[b][…

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)	5.14	9.35	-24.57	2	7	0	97	509.653	7	↓ MOL2 SDF SMILES Flexibase

64979756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)-2-(p-tolylsulfonylamino)propanamide (2S)-N-(6-oxo-5-propyl-benzo[b][…

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)	5.14	9.41	-23.22	2	7	0	97	509.653	7	↓ MOL2 SDF SMILES Flexibase

64979757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-5-oxo-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)-1-phenyl-pyrrolidine-3-carboxamide (3R)-5-oxo-N-(6-oxo-5-propyl-ben…

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)	4.75	12.64	-22.33	1	6	0	71	471.582	5	↓ MOL2 SDF SMILES Flexibase

64979758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-oxo-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)-1-phenyl-pyrrolidine-3-carboxamide (3S)-5-oxo-N-(6-oxo-5-propyl-ben…

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)	4.75	12.68	-27.76	1	6	0	71	471.582	5	↓ MOL2 SDF SMILES Flexibase

64979759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-oxo-2-[(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)amino]ethyl]benzamide 4-methyl-N-[2-oxo-2-[(6-oxo-5-pr…

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)	5.30	10.88	-18.55	2	6	0	80	459.571	6	↓ MOL2 SDF SMILES Flexibase

64979760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)-3-(p-tolylsulfonylamino)propanamide N-(6-oxo-5-propyl-benzo[b][1,4]b…

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)	5.08	9.39	-24.58	2	7	0	97	509.653	8	↓ MOL2 SDF SMILES Flexibase

64979761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)-2-[(2-phenylacetyl)amino]acetamide N-(6-oxo-5-propyl-benzo[b][1,4]b…

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)	4.94	10.88	-19.37	2	6	0	80	459.571	7	↓ MOL2 SDF SMILES Flexibase

64979762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-[(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)amino]ethyl]thiophene-2-carboxamide N-[2-oxo-2-[(6-oxo-5-propyl-benz…

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)	4.75	9.17	-18.65	2	6	0	80	451.573	6	↓ MOL2 SDF SMILES Flexibase

64979763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)carbamoyl]phenyl]furan-2-carboxamide N-[3-[(6-oxo-5-propyl-benzo[b][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)	5.50	11.71	-23.76	2	7	0	93	497.576	6	↓ MOL2 SDF SMILES Flexibase

64979764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzenesulfonamido)-N-(6-oxo-5-propyl-benzo[b][1,4]benzothiazepin-2-yl)acetamide 2-(benzenesulfonamido)-N-(6-oxo-…

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)	4.73	8.09	-24.66	2	7	0	97	481.599	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 82568
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 = 82568 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=82568&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": "82568"        

    });
</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