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

11980137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(aminomethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one 8-(aminomethyl)-3,6-dihydro-2H-[…

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)	-0.24	0.72	-48.3	4	5	1	79	233.247	1	↓ MOL2 SDF SMILES Flexibase

11980370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2-aminoethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one 8-(2-aminoethyl)-3,6-dihydro-2H-…

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)	-0.44	1.51	-49.37	4	5	1	79	247.274	2	↓ MOL2 SDF SMILES Flexibase

11980613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(3-aminopropyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one 8-(3-aminopropyl)-3,6-dihydro-2H…

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)	0.07	-4.21	-48.73	4	5	1	79	261.301	3	↓ MOL2 SDF SMILES Flexibase

11980861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(chloromethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one 8-(chloromethyl)-3,6-dihydro-2H-…

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)	1.15	-1.39	-11.06	1	4	0	51	251.669	1	↓ MOL2 SDF SMILES Flexibase

11981208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)acetonitrile 2-(7-oxo-3,6-dihydro-2H-[1,4]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)	0.54	3.87	-15.72	1	5	0	75	242.234	1	↓ MOL2 SDF SMILES Flexibase

11981495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanenitrile 3-(7-oxo-3,6-dihydro-2H-[1,4]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)	0.46	0.26	-14.31	1	5	0	75	256.261	2	↓ MOL2 SDF SMILES Flexibase

11981745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)prop-2-enoic (E)-3-(7-oxo-3,6-dihydro-2H-[1,4…

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)	0.37	-1.54	-64.78	1	6	-1	91	272.236	2	↓ MOL2 SDF SMILES Flexibase

11982038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoic 3-(7-oxo-3,6-dihydro-2H-[1,4]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)	0.52	-1.5	-56.79	1	6	-1	91	274.252	3	↓ MOL2 SDF SMILES Flexibase

1373717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinol 8-[[benzyl-[(1-tert-butyltetrazo…

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)	1.84	7.69	-13.52	1	9	0	98	460.538	7	↓ MOL2 SDF SMILES Flexibase

1373719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-pyridylmethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3 8-[[(1-tert-butyltetrazol-5-yl)m…

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)	0.61	5.02	-18.54	1	10	0	111	461.526	7	↓ MOL2 SDF SMILES Flexibase

1373721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-butyltetrazol-5-yl)methyl-(4-fluorobenzyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3- 8-[[(1-tert-butyltetrazol-5-yl)m…

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)	2.01	7.06	-15.87	1	9	0	98	478.528	7	↓ MOL2 SDF SMILES Flexibase

1373723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-butyltetrazol-5-yl)methyl-piperonyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quin 8-[[(1-tert-butyltetrazol-5-yl)m…

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)	1.74	6.38	-14.63	1	11	0	117	504.547	7	↓ MOL2 SDF SMILES Flexibase

1373725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3,6-dihydro-2 8-[[(1-tert-butyltetrazol-5-yl)m…

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)	0.82	5.37	-13.25	1	10	0	107	454.531	7	↓ MOL2 SDF SMILES Flexibase

1373727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3,6-dihydro-2 8-[[(1-tert-butyltetrazol-5-yl)m…

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)	0.82	5.61	-17.8	1	10	0	107	454.531	7	↓ MOL2 SDF SMILES Flexibase

1373729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-butyltetrazol-5-yl)methyl-(2-furfuryl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]qu 8-[[(1-tert-butyltetrazol-5-yl)m…

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)	1.10	6.83	-20.76	1	10	0	111	450.499	7	↓ MOL2 SDF SMILES Flexibase

1373731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-butyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quin 8-[[(1-tert-butyltetrazol-5-yl)m…

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)	1.74	6.84	-19.13	1	9	0	98	466.567	7	↓ MOL2 SDF SMILES Flexibase

1373735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-benzyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin 8-[[(1-tert-amyltetrazol-5-yl)me…

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)	2.35	7.26	-16.8	1	9	0	98	474.565	8	↓ MOL2 SDF SMILES Flexibase

1373737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-(3-pyridylmethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3- 8-[[(1-tert-amyltetrazol-5-yl)me…

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)	1.11	5.5	-18.38	1	10	0	111	475.553	8	↓ MOL2 SDF SMILES Flexibase

1373739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-(4-fluorobenzyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g 8-[[(1-tert-amyltetrazol-5-yl)me…

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	8.24	-13.42	1	9	0	98	492.555	8	↓ MOL2 SDF SMILES Flexibase

1373740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-p-anisyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinol 8-[[(1-tert-amyltetrazol-5-yl)me…

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)	2.40	7.52	-13.1	1	10	0	107	504.591	9	↓ MOL2 SDF SMILES Flexibase

1373742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3,6-dihydro-2H 8-[[(1-tert-amyltetrazol-5-yl)me…

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)	1.32	5.87	-12.96	1	10	0	107	468.558	8	↓ MOL2 SDF SMILES Flexibase

1373744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3,6-dihydro-2H 8-[[(1-tert-amyltetrazol-5-yl)me…

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)	1.32	6.1	-17.71	1	10	0	107	468.558	8	↓ MOL2 SDF SMILES Flexibase

1373746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-(2-furfuryl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]qui 8-[[(1-tert-amyltetrazol-5-yl)me…

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)	1.60	6.45	-13.62	1	10	0	111	464.526	8	↓ MOL2 SDF SMILES Flexibase

1373748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-tert-amyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quino 8-[[(1-tert-amyltetrazol-5-yl)me…

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)	2.25	7.32	-19.05	1	9	0	98	480.594	8	↓ MOL2 SDF SMILES Flexibase

1373752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-tert-amyltetrazol-5-yl)methyl-homoveratryl-[(7-keto-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8- (1-tert-amyltetrazol-5-yl)methyl…

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)	2.40	9.94	-54.62	2	11	1	118	549.652	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	8.28	-19.06	1	11	0	117	548.644	11	↓ MOL2 SDF SMILES Flexibase

1373754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quino 8-[[benzyl-[(1-cyclopentyltetraz…

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)	2.06	8.21	-14.62	1	9	0	98	472.549	7	↓ MOL2 SDF SMILES Flexibase

1373756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclopentyltetrazol-5-yl)methyl-(3-pyridylmethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2, 8-[[(1-cyclopentyltetrazol-5-yl)…

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)	0.82	6.35	-17.55	1	10	0	111	473.537	7	↓ MOL2 SDF SMILES Flexibase

1373758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclopentyltetrazol-5-yl)methyl-(4-fluorobenzyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3 8-[[(1-cyclopentyltetrazol-5-yl)…

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)	2.22	8.28	-15.59	1	9	0	98	490.539	7	↓ MOL2 SDF SMILES Flexibase

1373760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclopentyltetrazol-5-yl)methyl-p-anisyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quin 8-[[(1-cyclopentyltetrazol-5-yl)…

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)	2.12	7.87	-16.01	1	10	0	107	502.575	8	↓ MOL2 SDF SMILES Flexibase

1373762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclopentyltetrazol-5-yl)methyl-piperonyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]qui 8-[[(1-cyclopentyltetrazol-5-yl)…

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)	1.95	7.2	-13.7	1	11	0	117	516.558	7	↓ MOL2 SDF SMILES Flexibase

1373764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3,6-dihydro- 8-[[(1-cyclopentyltetrazol-5-yl)…

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)	1.03	6.25	-12.34	1	10	0	107	466.542	7	↓ MOL2 SDF SMILES Flexibase

1373766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3,6-dihydro- 8-[[(1-cyclopentyltetrazol-5-yl)…

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)	1.03	6.02	-13.5	1	10	0	107	466.542	7	↓ MOL2 SDF SMILES Flexibase

1373768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclopentyltetrazol-5-yl)methyl-(2-furfuryl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]q 8-[[(1-cyclopentyltetrazol-5-yl)…

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)	1.32	6.67	-12.73	1	10	0	111	462.51	7	↓ MOL2 SDF SMILES Flexibase

1373770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclopentyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]qui 8-[[(1-cyclopentyltetrazol-5-yl)…

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)	1.96	7.46	-28.69	1	9	0	98	478.578	7	↓ MOL2 SDF SMILES Flexibase

1373778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclopentyltetrazol-5-yl)methyl-o-anisyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quin 8-[[(1-cyclopentyltetrazol-5-yl)…

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)	2.07	8.01	-15.33	1	10	0	107	502.575	8	↓ MOL2 SDF SMILES Flexibase

1373780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinol 8-[[benzyl-[(1-cyclohexyltetrazo…

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)	2.56	8.78	-14.04	1	9	0	98	486.576	7	↓ MOL2 SDF SMILES Flexibase

1373782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-(3-pyridylmethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3 8-[[(1-cyclohexyltetrazol-5-yl)m…

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)	1.33	6.9	-16.83	1	10	0	111	487.564	7	↓ MOL2 SDF SMILES Flexibase

1373784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-(4-fluorobenzyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3- 8-[[(1-cyclohexyltetrazol-5-yl)m…

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	8.84	-14.79	1	9	0	98	504.566	7	↓ MOL2 SDF SMILES Flexibase

1373786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-p-anisyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quino 8-[[(1-cyclohexyltetrazol-5-yl)m…

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)	2.62	8.07	-15.69	1	10	0	107	516.602	8	↓ MOL2 SDF SMILES Flexibase

1373788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-piperonyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quin 8-[[(1-cyclohexyltetrazol-5-yl)m…

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)	2.46	7.59	-13.82	1	11	0	117	530.585	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	9.74	-49.53	2	11	1	118	531.593	7	↓ MOL2 SDF SMILES Flexibase

1373790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3,6-dihydro-2 8-[[(1-cyclohexyltetrazol-5-yl)m…

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	6.79	-11.92	1	10	0	107	480.569	7	↓ MOL2 SDF SMILES Flexibase

1373792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3,6-dihydro-2 8-[[(1-cyclohexyltetrazol-5-yl)m…

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	6.59	-12.94	1	10	0	107	480.569	7	↓ MOL2 SDF SMILES Flexibase

1373794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-furfuryl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]qu 8-[[(1-cyclohexyltetrazol-5-yl)m…

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)	1.82	7.21	-12.27	1	10	0	111	476.537	7	↓ MOL2 SDF SMILES Flexibase

1373796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quin 8-[[(1-cyclohexyltetrazol-5-yl)m…

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)	2.46	7.94	-27.28	1	9	0	98	492.605	7	↓ MOL2 SDF SMILES Flexibase

1373802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-phenethyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quin 8-[[(1-cyclohexyltetrazol-5-yl)m…

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)	2.97	9.59	-16.38	1	9	0	98	500.603	8	↓ MOL2 SDF SMILES Flexibase

1373804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-homoveratryl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]q 8-[[(1-cyclohexyltetrazol-5-yl)m…

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)	2.62	8.99	-17.73	1	11	0	117	560.655	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	11.11	-62.96	2	11	1	118	561.663	10	↓ MOL2 SDF SMILES Flexibase

1373806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1-cyclohexyltetrazol-5-yl)methyl-o-anisyl-amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quino 8-[[(1-cyclohexyltetrazol-5-yl)m…

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)	2.57	8.54	-14.71	1	10	0	107	516.602	8	↓ MOL2 SDF SMILES Flexibase

1373808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[benzyl-[[1-[[(2R)-tetrahydrofuran-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H- 8-[[benzyl-[[1-[[(2R)-tetrahydro…

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)	1.03	6.64	-15.64	1	10	0	107	488.548	8	↓ MOL2 SDF SMILES Flexibase

1373811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[benzyl-[[1-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H- 8-[[benzyl-[[1-[[(2S)-tetrahydro…

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)	1.03	6.7	-15.35	1	10	0	107	488.548	8	↓ MOL2 SDF SMILES Flexibase

1373812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[3-pyridylmethyl-[[1-[[(2R)-tetrahydrofuran-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-di 8-[[3-pyridylmethyl-[[1-[[(2R)-t…

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)	-0.20	4.78	-18.66	1	11	0	120	489.536	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 64038
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 = 64038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=64038&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": "64038"        

    });
</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