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

35632652

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	5.4	-51.84	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	4.91	-74.09	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632654

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	5.4	-51.41	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	4.92	-74.2	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632656

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.55	5.42	-52.77	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.92	-76.81	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632658

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.55	5.41	-53.13	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.93	-76.65	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632957

Analogs

35632958

Draw Identity 99% 90% 80% 70%

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)	2.45	5.59	-51.11	3	5	1	79	306.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	5.12	-71.28	2	5	0	78	305.403	6	↓ MOL2 SDF SMILES Flexibase

35632958

Analogs

35632957

Draw Identity 99% 90% 80% 70%

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)	2.45	5.59	-50.72	3	5	1	79	306.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	5.12	-71.25	2	5	0	78	305.403	6	↓ MOL2 SDF SMILES Flexibase

35632959

Analogs

35632960

Draw Identity 99% 90% 80% 70%

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)	2.08	4.75	-52.81	3	5	1	79	292.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.28	-73.55	2	5	0	78	291.376	5	↓ MOL2 SDF SMILES Flexibase

35632960

Analogs

35632959

Draw Identity 99% 90% 80% 70%

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)	2.08	4.75	-52.41	3	5	1	79	292.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.28	-73.61	2	5	0	78	291.376	5	↓ MOL2 SDF SMILES Flexibase

35632961

Analogs

35632962

Draw Identity 99% 90% 80% 70%

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)	2.48	5.6	-52.63	3	5	1	79	306.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	5.13	-74.36	2	5	0	78	305.403	6	↓ MOL2 SDF SMILES Flexibase

35632962

Analogs

35632961

Draw Identity 99% 90% 80% 70%

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)	2.48	5.6	-52.37	3	5	1	79	306.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	5.13	-74.42	2	5	0	78	305.403	6	↓ MOL2 SDF SMILES Flexibase

35632963

Analogs

35632964

Draw Identity 99% 90% 80% 70%

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)	2.10	4.75	-54.09	3	5	1	79	292.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.29	-76.14	2	5	0	78	291.376	5	↓ MOL2 SDF SMILES Flexibase

35632964

Analogs

35632963

Draw Identity 99% 90% 80% 70%

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)	2.10	4.75	-53.68	3	5	1	79	292.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.29	-76.22	2	5	0	78	291.376	5	↓ MOL2 SDF SMILES Flexibase

35633338

Analogs

35633339

Draw Identity 99% 90% 80% 70%

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)	2.48	5.51	-52.52	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	5.03	-73.62	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633339

Analogs

35633338

Draw Identity 99% 90% 80% 70%

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)	2.48	5.51	-52.13	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	5.03	-73.52	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633340

Analogs

35633341

Draw Identity 99% 90% 80% 70%

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)	2.50	5.52	-53.49	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.05	-76.15	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633341

Analogs

35633340

Draw Identity 99% 90% 80% 70%

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)	2.50	5.52	-53.86	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.04	-76.2	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633342

Analogs

35633343

Draw Identity 99% 90% 80% 70%

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)	2.13	5.32	-52.67	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.88	-74.62	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633343

Analogs

35633342

Draw Identity 99% 90% 80% 70%

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)	2.13	5.32	-52.27	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.87	-74.76	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633344

Analogs

35633345

Draw Identity 99% 90% 80% 70%

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	5.33	-53.62	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.89	-77.33	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633345

Analogs

35633344

Draw Identity 99% 90% 80% 70%

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	5.33	-53.95	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.88	-77.25	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633622

Analogs

35633623

Draw Identity 99% 90% 80% 70%

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)	2.48	5.41	-52.22	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.93	-74.42	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633623

Analogs

35633622

Draw Identity 99% 90% 80% 70%

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)	2.48	5.41	-51.88	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.94	-74.56	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633624

Analogs

35633625

Draw Identity 99% 90% 80% 70%

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)	2.50	5.41	-53.25	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	4.95	-77.19	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633625

Analogs

35633624

Draw Identity 99% 90% 80% 70%

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)	2.50	5.41	-53.56	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	4.95	-77.06	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35634124

Analogs

35634125

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	3.13	-16.27	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	2.64	-51.09	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634125

Analogs

35634124

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	3.14	-16.17	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	2.66	-51.09	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634126

Analogs

35634127

Draw Identity 99% 90% 80% 70%

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)	1.97	3.11	-16.8	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	2.63	-52.64	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634127

Analogs

35634126

Draw Identity 99% 90% 80% 70%

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)	1.97	3.13	-16.83	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	2.65	-52.38	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634422

Analogs

Draw Identity 99% 90% 80% 70%

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	3.13	-17.85	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	2.66	-51.61	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634423

Analogs

Draw Identity 99% 90% 80% 70%

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	3.15	-17.84	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	2.68	-51.65	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634424

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.92	3.12	-17.11	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	2.75	-51.94	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634425

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.92	3.15	-17.09	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	2.77	-51.72	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634430

Analogs

Draw Identity 99% 90% 80% 70%

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	3.05	-17.32	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.51	-52.9	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634431

Analogs

Draw Identity 99% 90% 80% 70%

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	3.08	-17.14	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.52	-53.05	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634432

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.57	3.04	-17.85	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	2.6	-53.43	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634433

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.57	3.06	-17.92	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	2.62	-53.11	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634746

Analogs

Draw Identity 99% 90% 80% 70%

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	3.13	-16.97	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	2.65	-51.49	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634747

Analogs

Draw Identity 99% 90% 80% 70%

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	3.16	-16.92	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	2.69	-51.51	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634748

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.92	3.11	-17.58	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.55	-51.47	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634749

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.92	3.15	-17.55	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.58	-51.3	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

19988893

Analogs

Draw Identity 99% 90% 80% 70%

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	5.93	-61.26	1	6	-1	102	325.753	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	5.06	-104.84	0	6	-2	101	324.745	4	↓ MOL2 SDF SMILES Flexibase

19999912

Analogs

Draw Identity 99% 90% 80% 70%

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)	0.25	3.74	-59.36	4	5	1	90	292.384	3	↓ MOL2 SDF SMILES Flexibase

19999916

Analogs

Draw Identity 99% 90% 80% 70%

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)	0.25	3.74	-59.72	4	5	1	90	292.384	3	↓ MOL2 SDF SMILES Flexibase

36638852

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.03	4.49	-17.41	1	6	0	81	342.804	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	4.02	-51.14	0	6	-1	80	341.796	5	↓ MOL2 SDF SMILES Flexibase

36638853

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.03	6.22	-14.54	1	5	0	72	361.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	5.76	-46.1	0	5	-1	70	360.242	5	↓ MOL2 SDF SMILES Flexibase

36638854

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.82	4.92	-16.13	1	5	0	72	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	4.45	-50.37	0	5	-1	70	291.352	4	↓ MOL2 SDF SMILES Flexibase

36638855

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.82	5.31	-19.77	1	5	0	72	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	4.84	-58.06	0	5	-1	70	291.352	4	↓ MOL2 SDF SMILES Flexibase

36638856

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.88	6.56	-19.38	1	5	0	72	320.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	6.09	-58.03	0	5	-1	70	319.406	5	↓ MOL2 SDF SMILES Flexibase

36638857

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.16	8.01	-20.07	1	5	0	72	348.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	7.54	-60.4	0	5	-1	70	347.46	6	↓ MOL2 SDF SMILES Flexibase

36638858

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.78	7.09	-20.06	1	5	0	72	334.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	6.62	-59.65	0	5	-1	70	333.433	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19912
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 = 19912 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19912&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": "19912"        

    });
</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