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

35016909

Analogs

35016910

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)	4.51	8.82	-2.34	1	1	0	12	259.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	9.8	-39.2	2	1	1	17	260.426	6	↓ MOL2 SDF SMILES Flexibase

35016910

Analogs

35016909

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)	4.51	8.59	-2.76	1	1	0	12	259.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	9.99	-38.37	2	1	1	17	260.426	6	↓ MOL2 SDF SMILES Flexibase

35017125

Analogs

35017127
35017130
35017132

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)	5.30	9.31	-3.23	1	1	0	12	273.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	10.55	-37.59	2	1	1	17	274.453	6	↓ MOL2 SDF SMILES Flexibase

35017127

Analogs

35017130
35017132
35017125

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)	5.30	9.57	-2.09	1	1	0	12	273.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	10.32	-38.38	2	1	1	17	274.453	6	↓ MOL2 SDF SMILES Flexibase

35017130

Analogs

35017132
35017125
35017127

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)	5.30	9.46	-2.84	1	1	0	12	273.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	10.53	-37.22	2	1	1	17	274.453	6	↓ MOL2 SDF SMILES Flexibase

35017132

Analogs

35017125
35017127
35017130

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)	5.30	9.75	-2.21	1	1	0	12	273.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	10.33	-38.19	2	1	1	17	274.453	6	↓ MOL2 SDF SMILES Flexibase

35252838

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)	4.84	14.29	-20.45	0	7	0	68	518.72	18	↓ MOL2 SDF SMILES Flexibase

62038067

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)	4.75	9.22	-2.95	1	1	0	12	277.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	9.93	-38.29	2	1	1	17	278.416	6	↓ MOL2 SDF SMILES Flexibase

62038068

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)	4.75	9.22	-4.06	1	1	0	12	277.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	10.13	-37.81	2	1	1	17	278.416	6	↓ MOL2 SDF SMILES Flexibase

62038069

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)	4.75	9.28	-3.07	1	1	0	12	277.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	10.16	-37.71	2	1	1	17	278.416	6	↓ MOL2 SDF SMILES Flexibase

62038070

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)	4.75	8.89	-3.4	1	1	0	12	277.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	9.9	-38.28	2	1	1	17	278.416	6	↓ MOL2 SDF SMILES Flexibase

62038245

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)	4.25	8.27	-3.87	1	1	0	12	263.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	9.28	-38.2	2	1	1	17	264.389	5	↓ MOL2 SDF SMILES Flexibase

62038246

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)	4.25	8.39	-4.6	1	1	0	12	263.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	9.33	-39.23	2	1	1	17	264.389	5	↓ MOL2 SDF SMILES Flexibase

62038247

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)	4.25	8.26	-3.54	1	1	0	12	263.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	9.34	-39.34	2	1	1	17	264.389	5	↓ MOL2 SDF SMILES Flexibase

62038248

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)	4.25	8.41	-3.69	1	1	0	12	263.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	9.29	-38.22	2	1	1	17	264.389	5	↓ MOL2 SDF SMILES Flexibase

62038323

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)	4.47	10.18	-39.07	2	1	1	17	278.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	9.26	-4.47	1	1	0	12	277.408	5	↓ MOL2 SDF SMILES Flexibase

62038324

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)	4.47	10.12	-38.09	2	1	1	17	278.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	9.25	-3.9	1	1	0	12	277.408	5	↓ MOL2 SDF SMILES Flexibase

62038325

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)	4.47	10.12	-38.09	2	1	1	17	278.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	9.1	-4.14	1	1	0	12	277.408	5	↓ MOL2 SDF SMILES Flexibase

62038326

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)	4.47	10.16	-38.99	2	1	1	17	278.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	9.09	-3.49	1	1	0	12	277.408	5	↓ MOL2 SDF SMILES Flexibase

62038365

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)	5.05	8.9	-3.78	1	1	0	12	297.826	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	9.91	-41.69	2	1	1	17	298.834	5	↓ MOL2 SDF SMILES Flexibase

62038366

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)	5.05	9.01	-4.84	1	1	0	12	297.826	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	9.96	-43.01	2	1	1	17	298.834	5	↓ MOL2 SDF SMILES Flexibase

62038367

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)	5.05	8.89	-3.23	1	1	0	12	297.826	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	9.97	-43.06	2	1	1	17	298.834	5	↓ MOL2 SDF SMILES Flexibase

62038368

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)	5.05	9.03	-3.66	1	1	0	12	297.826	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	9.91	-41.76	2	1	1	17	298.834	5	↓ MOL2 SDF SMILES Flexibase

62038428

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)	5.00	9.35	-3.25	1	1	0	12	291.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	10.32	-36.04	2	1	1	17	292.443	6	↓ MOL2 SDF SMILES Flexibase

62038429

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)	5.00	9.89	-2.94	1	1	0	12	291.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	10.64	-37.85	2	1	1	17	292.443	6	↓ MOL2 SDF SMILES Flexibase

62038430

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)	5.00	9.7	-4.01	1	1	0	12	291.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	10.62	-37.86	2	1	1	17	292.443	6	↓ MOL2 SDF SMILES Flexibase

62038431

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)	5.00	9.78	-2.85	1	1	0	12	291.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	10.35	-35.92	2	1	1	17	292.443	6	↓ MOL2 SDF SMILES Flexibase

20122582

Analogs

37984830
37984831
37998525
37998526

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)	4.81	7.98	-3.17	1	1	0	12	330.678	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	9.4	-51.83	2	1	1	17	331.686	5	↓ MOL2 SDF SMILES Flexibase

52883308

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)	3.08	5.68	-42.16	3	2	1	31	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.46	-2.73	2	2	0	29	260.406	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.41	-36.4	3	2	1	30	261.414	5	↓ MOL2 SDF SMILES Flexibase

52883309

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)	3.08	5.73	-40.27	3	2	1	31	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	6.25	-3.05	2	2	0	29	260.406	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.12	-34.88	3	2	1	30	261.414	5	↓ MOL2 SDF SMILES Flexibase

52883370

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)	2.83	5.02	-41.47	4	2	1	40	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	4.81	-2.81	3	2	0	38	246.379	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	5.96	-43.1	4	2	1	43	247.387	5	↓ MOL2 SDF SMILES Flexibase

52883371

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)	2.83	4.98	-39.54	4	2	1	40	247.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	4.42	-3.01	3	2	0	38	246.379	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	6.23	-131.34	5	2	2	44	248.395	5	↓ MOL2 SDF SMILES Flexibase

52883478

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)	3.46	6.96	-38.21	3	2	1	31	275.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.16	-2.85	2	2	0	29	274.433	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	8.63	-121.37	4	2	2	32	276.449	6	↓ MOL2 SDF SMILES Flexibase

52883479

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)	3.46	7.64	-38.88	3	2	1	31	275.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.33	-2.35	2	2	0	29	274.433	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	8.6	-122.79	4	2	2	32	276.449	6	↓ MOL2 SDF SMILES Flexibase

52883482

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	6.32	-44.74	3	2	1	31	295.859	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	6.09	-2.73	2	2	0	29	294.851	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	8.04	-40.54	3	2	1	30	295.859	5	↓ MOL2 SDF SMILES Flexibase

52883483

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	6.36	-41.91	3	2	1	31	295.859	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	6.88	-2.71	2	2	0	29	294.851	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	8.74	-38.76	3	2	1	30	295.859	5	↓ MOL2 SDF SMILES Flexibase

52883512

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)	3.75	7.04	-42.39	3	2	1	31	289.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.56	-2.95	2	2	0	29	288.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	9.11	-122.49	4	2	2	32	290.476	6	↓ MOL2 SDF SMILES Flexibase

52883513

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)	3.75	7.17	-39.5	3	2	1	31	289.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.94	-2.34	2	2	0	29	288.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	8.67	-119.17	4	2	2	32	290.476	6	↓ MOL2 SDF SMILES Flexibase

52883540

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)	3.64	6.38	-39.01	3	2	1	31	275.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.55	-3.23	2	2	0	29	274.433	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	8.66	-117.17	4	2	2	32	276.449	5	↓ MOL2 SDF SMILES Flexibase

52883541

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)	3.64	7.06	-43.5	3	2	1	31	275.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.76	-2.68	2	2	0	29	274.433	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	8.66	-119.11	4	2	2	32	276.449	5	↓ MOL2 SDF SMILES Flexibase

52883548

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)	3.82	6.3	-42.27	3	2	1	31	340.31	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	6.07	-2.51	2	2	0	29	339.302	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.82	8.02	-39.14	3	2	1	30	340.31	5	↓ MOL2 SDF SMILES Flexibase

52883549

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)	3.82	6.35	-42.83	3	2	1	31	340.31	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	6.87	-2.75	2	2	0	29	339.302	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.82	8.74	-37.79	3	2	1	30	340.31	5	↓ MOL2 SDF SMILES Flexibase

52883682

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)	3.06	5.83	-42.31	4	2	1	40	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	5.59	-3.31	3	2	0	38	260.406	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.07	-131.38	5	2	2	44	262.422	5	↓ MOL2 SDF SMILES Flexibase

52883683

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)	3.06	5.74	-39.44	4	2	1	40	261.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	5.21	-3.66	3	2	0	38	260.406	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.79	-42.93	4	2	1	43	261.414	5	↓ MOL2 SDF SMILES Flexibase

52918289

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)	2.88	5.65	-3.71	2	2	0	29	246.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	7.98	-38.66	3	2	1	30	247.387	5	↓ MOL2 SDF SMILES Flexibase

52918487

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)	3.25	8.69	-37.35	3	2	1	30	261.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	6.52	-3.92	2	2	0	29	260.406	6	↓ MOL2 SDF SMILES Flexibase

52918489

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)	3.68	8.6	-42.65	3	2	1	30	281.832	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	6.27	-3.46	2	2	0	29	280.824	5	↓ MOL2 SDF SMILES Flexibase

52918528

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)	3.55	8.59	-35.15	3	2	1	30	275.441	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	6.77	-3.38	2	2	0	29	274.433	6	↓ MOL2 SDF SMILES Flexibase

52918535

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)	3.44	6.23	-3.38	2	2	0	29	260.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.54	-35.84	3	2	1	30	261.414	5	↓ MOL2 SDF SMILES Flexibase

52918537

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)	3.44	6.23	-3.99	2	2	0	29	260.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.54	-36.65	3	2	1	30	261.414	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14849
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 = 14849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14849&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": "14849"        

    });
</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