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

41650617

Analogs

28182425
20648888
28182775

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)	3.43	8.15	-13.01	0	6	0	57	404.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	10.99	-51.87	1	6	1	58	405.474	4	↓ MOL2 SDF SMILES Flexibase

41650633

Analogs

9423575
9422870
9422227

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)	4.12	9.38	-10.68	0	5	0	48	388.467	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	12.35	-48.85	1	5	1	49	389.475	2	↓ MOL2 SDF SMILES Flexibase

41650648

Analogs

20648888
28182425
9423575

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)	3.70	8.83	-12.55	0	6	0	57	418.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	11.67	-55.61	1	6	1	58	419.501	5	↓ MOL2 SDF SMILES Flexibase

41650653

Analogs

9423544
9423344

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)	4.56	10.79	-10.56	0	5	0	48	402.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	13.27	-51.29	1	5	1	49	403.502	3	↓ MOL2 SDF SMILES Flexibase

41650825

Analogs

20625037

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	9.07	-12.7	0	6	0	57	418.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	11.93	-51.8	1	6	1	58	419.501	5	↓ MOL2 SDF SMILES Flexibase

41650842

Analogs

8992305
20625037

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)	4.49	10.3	-10.29	0	5	0	48	402.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	13.27	-48.72	1	5	1	49	403.502	3	↓ MOL2 SDF SMILES Flexibase

41650857

Analogs

20625037

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)	4.07	9.75	-12.24	0	6	0	57	432.52	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.07	12.6	-55.45	1	6	1	58	433.528	6	↓ MOL2 SDF SMILES Flexibase

41650862

Analogs

9423344
28182775
20625037

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)	4.94	11.71	-10.17	0	5	0	48	416.521	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	14.19	-51.18	1	5	1	49	417.529	4	↓ MOL2 SDF SMILES Flexibase

41651015

Analogs

20648018
28182443
28182806

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	7.44	-15.16	0	7	0	66	434.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	10.3	-54.92	1	7	1	67	435.5	5	↓ MOL2 SDF SMILES Flexibase

41651032

Analogs

8993236
9421045
9423120

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)	4.15	8.67	-12.73	0	6	0	57	418.493	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	11.64	-51.82	1	6	1	58	419.501	3	↓ MOL2 SDF SMILES Flexibase

41651045

Analogs

8993236
28182443
20648018

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)	3.73	8.12	-14.75	0	7	0	66	448.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	10.97	-58.73	1	7	1	67	449.527	6	↓ MOL2 SDF SMILES Flexibase

41651051

Analogs

9422256
9422797
28182816

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)	4.60	10.1	-12.85	0	6	0	57	432.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	12.59	-54.48	1	6	1	58	433.528	4	↓ MOL2 SDF SMILES Flexibase

41651203

Analogs

20647759
28182806
9422151

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)	3.84	8.36	-14.74	0	7	0	66	448.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	11.21	-54.77	1	7	1	67	449.527	6	↓ MOL2 SDF SMILES Flexibase

41651218

Analogs

9422207
9420601
9422151

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)	4.52	9.58	-12.35	0	6	0	57	432.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	12.56	-51.59	1	6	1	58	433.528	4	↓ MOL2 SDF SMILES Flexibase

41651234

Analogs

20647759
28182806
9422207

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)	4.11	9.04	-14.32	0	7	0	66	462.546	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	11.89	-58.59	1	7	1	67	463.554	7	↓ MOL2 SDF SMILES Flexibase

41651239

Analogs

28182816
9422797
28182806

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)	4.97	11	-12.23	0	6	0	57	446.547	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	13.5	-54.29	1	6	1	58	447.555	5	↓ MOL2 SDF SMILES Flexibase

41661844

Analogs

28182430
9422227
20648888

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)	3.05	7.5	-13.18	0	6	0	57	390.439	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	10.34	-52.26	1	6	1	58	391.447	4	↓ MOL2 SDF SMILES Flexibase

41661862

Analogs

9423575
9422227
9422870

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)	3.74	8.72	-10.79	0	5	0	48	374.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.7	-49.12	1	5	1	49	375.448	2	↓ MOL2 SDF SMILES Flexibase

41661880

Analogs

9423575
9422227
9422870

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)	3.32	8.18	-12.72	0	6	0	57	404.466	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	11.02	-55.94	1	6	1	58	405.474	5	↓ MOL2 SDF SMILES Flexibase

41661886

Analogs

9423544

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)	4.19	10.1	-10.85	0	5	0	48	388.467	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	12.63	-51.68	1	5	1	49	389.475	3	↓ MOL2 SDF SMILES Flexibase

41662080

Analogs

9423312
28182849

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)	3.43	8.42	-12.78	0	6	0	57	404.466	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	11.28	-52.15	1	6	1	58	405.474	5	↓ MOL2 SDF SMILES Flexibase

41662097

Analogs

8992305
9423914
9423312

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)	4.12	9.48	-9.17	0	5	0	48	388.467	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	12.45	-41.84	1	5	1	49	389.475	3	↓ MOL2 SDF SMILES Flexibase

41662114

Analogs

8992305
9423914
9423312

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)	3.70	9.1	-12.37	0	6	0	57	418.493	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	11.95	-55.85	1	6	1	58	419.501	6	↓ MOL2 SDF SMILES Flexibase

41662120

Analogs

9423344
8992305
8992657

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)	4.56	11.08	-10.49	0	5	0	48	402.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	13.54	-51.59	1	5	1	49	403.502	4	↓ MOL2 SDF SMILES Flexibase

41662333

Analogs

28182440
28182443
20648018

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	6.79	-15.29	0	7	0	66	420.465	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.65	-55.4	1	7	1	67	421.473	5	↓ MOL2 SDF SMILES Flexibase

41662353

Analogs

8993236
9421045
9423120

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	7.84	-10.97	0	6	0	57	404.466	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	10.83	-42.84	1	6	1	58	405.474	3	↓ MOL2 SDF SMILES Flexibase

41662371

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)	3.35	7.29	-12.32	0	7	0	66	434.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	10.15	-48.68	1	7	1	67	435.5	6	↓ MOL2 SDF SMILES Flexibase

41662378

Analogs

9422256

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)	4.22	9.41	-12.77	0	6	0	57	418.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	11.92	-54.9	1	6	1	58	419.501	4	↓ MOL2 SDF SMILES Flexibase

41662586

Analogs

28182851
9422151
28182806

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	7.7	-14.88	0	7	0	66	434.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	10.57	-55.13	1	7	1	67	435.5	6	↓ MOL2 SDF SMILES Flexibase

41662606

Analogs

9422207
9420601
9422151

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)	4.15	8.76	-10.49	0	6	0	57	418.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	11.74	-42.39	1	6	1	58	419.501	4	↓ MOL2 SDF SMILES Flexibase

41662628

Analogs

9422207
28182851
9420601

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)	3.73	8.39	-14.48	0	7	0	66	448.519	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	11.24	-58.91	1	7	1	67	449.527	7	↓ MOL2 SDF SMILES Flexibase

41662636

Analogs

9422797
28182816
9422207

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)	4.60	10.37	-12.55	0	6	0	57	432.52	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	12.85	-54.66	1	6	1	58	433.528	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561864
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 = 561864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561864&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": "561864"        

    });
</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