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

61702588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (8R,9S)-8-(benzenesulfonyl)-6,7,…

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)	0.69	5.67	-45.46	3	3	1	62	302.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.84	-8.9	2	3	0	60	301.411	2	↓ MOL2 SDF SMILES Flexibase

61702589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (8S,9S)-8-(benzenesulfonyl)-6,7,…

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)	0.69	5.85	-42.34	3	3	1	62	302.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.56	-9.7	2	3	0	60	301.411	2	↓ MOL2 SDF SMILES Flexibase

61702590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (8R,9R)-8-(benzenesulfonyl)-6,7,…

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)	0.69	5.81	-42.28	3	3	1	62	302.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.53	-10.42	2	3	0	60	301.411	2	↓ MOL2 SDF SMILES Flexibase

61702591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (8S,9R)-8-(benzenesulfonyl)-6,7,…

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)	0.69	5.67	-45.34	3	3	1	62	302.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.8	-8.87	2	3	0	60	301.411	2	↓ MOL2 SDF SMILES Flexibase

61702997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8R,9S)-8-(benzenesulfonyl)-6,7,…

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)	2.39	5.19	-10.7	1	3	0	54	302.395	2	↓ MOL2 SDF SMILES Flexibase

61702998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8S,9S)-8-(benzenesulfonyl)-6,7,…

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)	2.39	5.86	-12.34	1	3	0	54	302.395	2	↓ MOL2 SDF SMILES Flexibase

61702999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8R,9R)-8-(benzenesulfonyl)-6,7,…

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)	2.39	5.7	-12.48	1	3	0	54	302.395	2	↓ MOL2 SDF SMILES Flexibase

61703000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R)-8-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8S,9R)-8-(benzenesulfonyl)-6,7,…

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)	2.39	5.2	-10.67	1	3	0	54	302.395	2	↓ MOL2 SDF SMILES Flexibase

62030411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-N6-(3-methoxypropyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6S)-N6-(3-methoxypropyl)-N5,…

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)	2.73	8.22	-39.08	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.06	-3.17	1	3	0	24	276.424	6	↓ MOL2 SDF SMILES Flexibase

62030412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-N6-(3-methoxypropyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6S)-N6-(3-methoxypropyl)-N5,…

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)	2.73	7.47	-33.63	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.21	-2.99	1	3	0	24	276.424	6	↓ MOL2 SDF SMILES Flexibase

62030413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-N6-(3-methoxypropyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6R)-N6-(3-methoxypropyl)-N5,…

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)	2.73	7.3	-36.65	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.89	-3.09	1	3	0	24	276.424	6	↓ MOL2 SDF SMILES Flexibase

62030414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-N6-(3-methoxypropyl)-N5,N6-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6R)-N6-(3-methoxypropyl)-N5,…

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)	2.73	8.3	-33.95	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.5	-2.78	1	3	0	24	276.424	6	↓ MOL2 SDF SMILES Flexibase

62030684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-N8-(3-methoxypropyl)-N8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8R,9S)-N8-(3-methoxypropyl)-N8-…

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)	0.48	6.63	-38.16	3	3	1	40	263.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	4.46	-3.28	2	3	0	38	262.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	6.56	-121.83	4	3	2	41	264.413	5	↓ MOL2 SDF SMILES Flexibase

62030686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-N8-(3-methoxypropyl)-N8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8S,9S)-N8-(3-methoxypropyl)-N8-…

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)	0.48	6.28	-35.56	3	3	1	40	263.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	4.52	-3.29	2	3	0	38	262.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	6.51	-127.24	4	3	2	41	264.413	5	↓ MOL2 SDF SMILES Flexibase

62031170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-N5-ethyl-N6-(3-methoxypropyl)-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6S)-N5-ethyl-N6-(3-methoxypr…

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)	3.11	9.09	-39.48	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	8	-32.03	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.92	-2.89	1	3	0	24	290.451	7	↓ MOL2 SDF SMILES Flexibase

62031171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-N5-ethyl-N6-(3-methoxypropyl)-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6S)-N5-ethyl-N6-(3-methoxypr…

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)	3.11	8.32	-33.75	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.07	-2.67	1	3	0	24	290.451	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.21	-33.25	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase

62031172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-N5-ethyl-N6-(3-methoxypropyl)-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6R)-N5-ethyl-N6-(3-methoxypr…

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)	3.11	8.16	-36.18	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.22	-33.18	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.96	-2.76	1	3	0	24	290.451	7	↓ MOL2 SDF SMILES Flexibase

62031174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-N5-ethyl-N6-(3-methoxypropyl)-N6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6R)-N5-ethyl-N6-(3-methoxypr…

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)	3.11	9.16	-34.32	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.67	-32.5	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.36	-2.62	1	3	0	24	290.451	7	↓ MOL2 SDF SMILES Flexibase

62034366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-8-[3-methoxypropyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8R,9S)-8-[3-methoxypropyl(methy…

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)	2.18	6.1	-36.79	2	3	1	34	264.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.03	-3.77	1	3	0	33	263.381	5	↓ MOL2 SDF SMILES Flexibase

62034367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-8-[3-methoxypropyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8S,9S)-8-[3-methoxypropyl(methy…

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)	2.18	5.98	-34.75	2	3	1	34	264.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	3.94	-4.85	1	3	0	33	263.381	5	↓ MOL2 SDF SMILES Flexibase

20121143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-N-[(1R)-1-(4-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9R)-N-[(1R)-1-(4-pyridyl)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)	2.73	9.77	-38.39	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20121145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-N-[(1S)-1-(4-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9R)-N-[(1S)-1-(4-pyridyl)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)	2.73	9.45	-44.27	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20121147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-N-[(1R)-1-(4-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9S)-N-[(1R)-1-(4-pyridyl)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)	2.73	9.92	-39.43	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20121149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-N-[(1S)-1-(4-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9S)-N-[(1S)-1-(4-pyridyl)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)	2.73	9.1	-44.53	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20123294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-N-[(1R)-1-(2-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9R)-N-[(1R)-1-(2-pyridyl)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)	2.85	9.18	-33.27	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20123295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-N-[(1S)-1-(2-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9R)-N-[(1S)-1-(2-pyridyl)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)	2.85	9.52	-32.91	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20123296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-N-[(1R)-1-(2-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9S)-N-[(1R)-1-(2-pyridyl)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)	2.85	9.87	-31.13	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20123297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-N-[(1S)-1-(2-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9S)-N-[(1S)-1-(2-pyridyl)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)	2.85	9.17	-33.25	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20124854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]benzamide 3-[[(5R)-6,7,8,9-tetrahydro-5H-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)	3.46	6.73	-11	3	3	0	55	280.371	3	↓ MOL2 SDF SMILES Flexibase

20124855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]benzamide 3-[[(5S)-6,7,8,9-tetrahydro-5H-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)	3.46	6.73	-11.01	3	3	0	55	280.371	3	↓ MOL2 SDF SMILES Flexibase

20125189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[2-[[(9R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]amino]ethyl]propanamide 2-methyl-N-[2-[[(9R)-6,7,8,9-tet…

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)	2.29	7.86	-46.81	3	3	1	46	275.416	5	↓ MOL2 SDF SMILES Flexibase

20125190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[2-[[(9S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]amino]ethyl]propanamide 2-methyl-N-[2-[[(9S)-6,7,8,9-tet…

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)	2.29	7.82	-45	3	3	1	46	275.416	5	↓ MOL2 SDF SMILES Flexibase

20127184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-pyrrolidin-1-yl-3-[[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]propan-1-one 1-pyrrolidin-1-yl-3-[[(5R)-6,7,8…

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	9.57	-43.48	2	3	1	37	287.427	4	↓ MOL2 SDF SMILES Flexibase

20127185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-pyrrolidin-1-yl-3-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]propan-1-one 1-pyrrolidin-1-yl-3-[[(5S)-6,7,8…

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	9.19	-48.6	2	3	1	37	287.427	4	↓ MOL2 SDF SMILES Flexibase

20127528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-N-[(1R)-1-(3-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9R)-N-[(1R)-1-(3-pyridyl)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)	2.79	9.95	-37.09	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20127529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-N-[(1S)-1-(3-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9R)-N-[(1S)-1-(3-pyridyl)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)	2.79	9.41	-41.32	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20127530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-N-[(1R)-1-(3-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9S)-N-[(1R)-1-(3-pyridyl)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)	2.79	9.9	-36.48	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

20127531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-N-[(1S)-1-(3-pyridyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-amine (9S)-N-[(1S)-1-(3-pyridyl)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)	2.79	9.52	-42.8	2	2	1	29	267.396	3	↓ MOL2 SDF SMILES Flexibase

52887539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-pyrimidin-5-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5R)-5-pyrimidin-5-yl-6,7,8,9-te…

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)	1.48	5.71	-5.37	1	3	0	46	240.306	1	↓ MOL2 SDF SMILES Flexibase

52887540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-pyrimidin-5-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5S)-5-pyrimidin-5-yl-6,7,8,9-te…

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)	1.48	5.71	-5.35	1	3	0	46	240.306	1	↓ MOL2 SDF SMILES Flexibase

52887622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-pyrimidin-5-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (5R)-5-pyrimidin-5-yl-6,7,8,9-te…

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)	2.15	5.36	-48.8	3	3	1	53	240.33	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	5.92	-4.44	2	3	0	52	239.322	1	↓ MOL2 SDF SMILES Flexibase

52887623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-pyrimidin-5-yl-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (5S)-5-pyrimidin-5-yl-6,7,8,9-te…

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)	2.15	6.08	-42.51	3	3	1	53	240.33	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	5.96	-4.32	2	3	0	52	239.322	1	↓ MOL2 SDF SMILES Flexibase

52887850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(2-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5R)-5-(2-fluorophenyl)-6,7,8,9-…

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)	3.71	7.87	-4.66	1	1	0	20	256.32	1	↓ MOL2 SDF SMILES Flexibase

52887851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5S)-5-(2-fluorophenyl)-6,7,8,9-…

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)	3.71	7.87	-4.67	1	1	0	20	256.32	1	↓ MOL2 SDF SMILES Flexibase

52887899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(2-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (5R)-5-(2-fluorophenyl)-6,7,8,9-…

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)	4.37	7.57	-35.45	3	1	1	28	256.344	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	8.12	-4.41	2	1	0	26	255.336	1	↓ MOL2 SDF SMILES Flexibase

52887900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (5S)-5-(2-fluorophenyl)-6,7,8,9-…

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)	4.37	8.27	-40.85	3	1	1	28	256.344	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	8.14	-4.37	2	1	0	26	255.336	1	↓ MOL2 SDF SMILES Flexibase

53336893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5S,6R)-6-[[(2S)-tetrahydrofuran…

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)	1.22	6.72	-43.5	3	2	1	37	246.374	2	↓ MOL2 SDF SMILES Flexibase

53336895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5S,6S)-6-[[(2S)-tetrahydrofuran…

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)	1.22	6.95	-46.04	3	2	1	37	246.374	2	↓ MOL2 SDF SMILES Flexibase

53336898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5R,6R)-6-[[(2S)-tetrahydrofuran…

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)	1.22	6.52	-45.97	3	2	1	37	246.374	2	↓ MOL2 SDF SMILES Flexibase

53336902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5R,6S)-6-[[(2S)-tetrahydrofuran…

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)	1.22	6.73	-42.64	3	2	1	37	246.374	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7697
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 = 7697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7697&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": "7697"        

    });
</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