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

65493014

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)	2.46	9.69	-45.46	2	3	1	50	297.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	8.76	-5.89	1	3	0	45	296.345	3	↓ MOL2 SDF SMILES Flexibase

65493017

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)	2.46	9.69	-48.33	2	3	1	50	297.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	8.71	-8.35	1	3	0	45	296.345	3	↓ MOL2 SDF SMILES Flexibase

37185889

Analogs

53147688
53147690

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)	3.93	10.44	-37.25	2	2	1	26	347.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	9.76	-3.3	1	2	0	21	346.268	3	↓ MOL2 SDF SMILES Flexibase

37185890

Analogs

53147688
53147690

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)	3.93	10.38	-33.47	2	2	1	26	347.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	9.56	-3.23	1	2	0	21	346.268	3	↓ MOL2 SDF SMILES Flexibase

37185891

Analogs

53147688
53147690

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)	3.93	10.38	-33.45	2	2	1	26	347.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	9.5	-3.64	1	2	0	21	346.268	3	↓ MOL2 SDF SMILES Flexibase

37185892

Analogs

53147688
53147690

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)	3.93	10.44	-37.31	2	2	1	26	347.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	9.7	-4.82	1	2	0	21	346.268	3	↓ MOL2 SDF SMILES Flexibase

37185893

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	10.53	-30.09	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	9.69	-3.12	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37185894

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	10.56	-33.06	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	9.83	-4.63	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37185895

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	10.57	-33.13	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	9.87	-3.41	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37185896

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	10.52	-30.11	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	9.62	-3.52	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37187741

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)	3.37	9.85	-38.99	2	2	1	26	333.249	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	8.92	-3.41	1	2	0	21	332.241	3	↓ MOL2 SDF SMILES Flexibase

37187742

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)	3.37	9.85	-38.99	2	2	1	26	333.249	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	8.87	-4.41	1	2	0	21	332.241	3	↓ MOL2 SDF SMILES Flexibase

37187743

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)	2.99	9.97	-34.48	2	2	1	26	268.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	9.04	-3.48	1	2	0	21	267.372	3	↓ MOL2 SDF SMILES Flexibase

37187744

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)	2.99	9.96	-34.48	2	2	1	26	268.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	8.99	-4.41	1	2	0	21	267.372	3	↓ MOL2 SDF SMILES Flexibase

37198988

Analogs

53147688
53147690

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)	4.00	10.35	-38.85	2	2	1	26	367.694	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	9.36	-4.64	1	2	0	21	366.686	3	↓ MOL2 SDF SMILES Flexibase

37198989

Analogs

53147688
53147690

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)	4.00	10.3	-32.78	2	2	1	26	367.694	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	9.31	-3.79	1	2	0	21	366.686	3	↓ MOL2 SDF SMILES Flexibase

37198990

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)	3.62	10.42	-28.87	2	2	1	26	302.825	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	9.46	-3.44	1	2	0	21	301.817	3	↓ MOL2 SDF SMILES Flexibase

37198991

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)	3.62	10.47	-34.36	2	2	1	26	302.825	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	9.4	-5	1	2	0	21	301.817	3	↓ MOL2 SDF SMILES Flexibase

37211135

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)	3.54	9.91	-44.32	2	2	1	26	351.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	8.99	-4.01	1	2	0	21	350.231	3	↓ MOL2 SDF SMILES Flexibase

37211136

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)	3.54	9.91	-44.32	2	2	1	26	351.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	8.94	-5.26	1	2	0	21	350.231	3	↓ MOL2 SDF SMILES Flexibase

37211137

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)	3.15	10.04	-39.6	2	2	1	26	286.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	9.11	-3.66	1	2	0	21	285.362	3	↓ MOL2 SDF SMILES Flexibase

37211138

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)	3.15	10.03	-39.6	2	2	1	26	286.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	9.06	-4.81	1	2	0	21	285.362	3	↓ MOL2 SDF SMILES Flexibase

37212014

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)	3.49	9.88	-40.19	2	2	1	26	351.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	8.95	-5.67	1	2	0	21	350.231	3	↓ MOL2 SDF SMILES Flexibase

37212015

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)	3.49	9.88	-34.19	2	2	1	26	351.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	8.9	-4.21	1	2	0	21	350.231	3	↓ MOL2 SDF SMILES Flexibase

37212016

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)	3.10	10	-30.14	2	2	1	26	286.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	9.07	-4.41	1	2	0	21	285.362	3	↓ MOL2 SDF SMILES Flexibase

37212017

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)	3.10	9.99	-35.7	2	2	1	26	286.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	9.02	-7.07	1	2	0	21	285.362	3	↓ MOL2 SDF SMILES Flexibase

37214594

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	10.52	-38.99	2	2	1	26	347.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	9.6	-3.43	1	2	0	21	346.268	3	↓ MOL2 SDF SMILES Flexibase

37214595

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	10.52	-39.01	2	2	1	26	347.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	9.55	-4.57	1	2	0	21	346.268	3	↓ MOL2 SDF SMILES Flexibase

37214596

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	10.65	-34.48	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	9.73	-3.58	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37214597

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	10.66	-34.5	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	9.68	-4.51	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37230843

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)	3.80	10.51	-38.95	2	2	1	26	347.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	9.59	-3.51	1	2	0	21	346.268	3	↓ MOL2 SDF SMILES Flexibase

37230844

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)	3.80	10.51	-38.98	2	2	1	26	347.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	9.54	-4.54	1	2	0	21	346.268	3	↓ MOL2 SDF SMILES Flexibase

37230846

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)	3.41	10.64	-34.51	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	9.72	-3.59	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37230847

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)	3.41	10.65	-34.52	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	9.67	-4.55	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37243300

Analogs

53147688
53147690

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)	4.05	10.37	-43.28	2	2	1	26	367.694	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	9.44	-3.36	1	2	0	21	366.686	3	↓ MOL2 SDF SMILES Flexibase

37243302

Analogs

53147688
53147690

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)	4.05	10.37	-43.31	2	2	1	26	367.694	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	9.39	-4.61	1	2	0	21	366.686	3	↓ MOL2 SDF SMILES Flexibase

37243304

Analogs

53147691
53147693

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)	3.67	10.49	-38.63	2	2	1	26	302.825	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	9.56	-3.17	1	2	0	21	301.817	3	↓ MOL2 SDF SMILES Flexibase

37243306

Analogs

53147691
53147693

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)	3.67	10.48	-38.64	2	2	1	26	302.825	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	9.51	-4.24	1	2	0	21	301.817	3	↓ MOL2 SDF SMILES Flexibase

37246958

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)	3.51	9.91	-41.53	2	2	1	26	351.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	8.99	-3.79	1	2	0	21	350.231	3	↓ MOL2 SDF SMILES Flexibase

37246960

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)	3.51	9.91	-44.41	2	2	1	26	351.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	8.94	-6.57	1	2	0	21	350.231	3	↓ MOL2 SDF SMILES Flexibase

37246964

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)	3.13	10.04	-37.06	2	2	1	26	286.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	9.11	-3.78	1	2	0	21	285.362	3	↓ MOL2 SDF SMILES Flexibase

37246966

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)	3.13	10.03	-39.62	2	2	1	26	286.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	9.06	-6.15	1	2	0	21	285.362	3	↓ MOL2 SDF SMILES Flexibase

37719095

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)	3.77	10.44	-37.9	2	2	1	26	347.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	9.49	-3.41	1	2	0	21	346.268	3	↓ MOL2 SDF SMILES Flexibase

37719096

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)	3.77	10.47	-38.17	2	2	1	26	347.276	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	9.49	-4.8	1	2	0	21	346.268	3	↓ MOL2 SDF SMILES Flexibase

37719097

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)	3.39	10.57	-33.43	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	9.62	-3.45	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

37719098

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)	3.39	10.61	-33.76	2	2	1	26	282.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	9.62	-4.73	1	2	0	21	281.399	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 398255
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 = 398255 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=398255&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": "398255"        

    });
</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