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

49330818

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)	1.43	8.41	-43.27	1	5	1	58	335.181	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.93	-16.36	0	5	0	57	334.173	3	↓ MOL2 SDF SMILES Flexibase

49330820

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)	1.45	8.41	-41.03	1	5	1	58	335.181	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	7.94	-13.82	0	5	0	57	334.173	3	↓ MOL2 SDF SMILES Flexibase

49330821

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)	0.67	7.8	-39.45	1	5	1	58	256.285	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	7.32	-14.48	0	5	0	57	255.277	3	↓ MOL2 SDF SMILES Flexibase

49330823

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)	1.32	8.3	-40.99	1	5	1	58	290.73	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	7.82	-13.96	0	5	0	57	289.722	3	↓ MOL2 SDF SMILES Flexibase

49330825

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)	1.09	8.43	-42.78	1	5	1	58	270.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	7.95	-14.86	0	5	0	57	269.304	3	↓ MOL2 SDF SMILES Flexibase

49330827

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)	0.81	7.87	-37.2	1	5	1	58	274.275	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	7.39	-12.16	0	5	0	57	273.267	3	↓ MOL2 SDF SMILES Flexibase

49330828

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)	-0.17	7.86	-41.84	1	5	1	58	274.275	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	7.38	-14.52	0	5	0	57	273.267	3	↓ MOL2 SDF SMILES Flexibase

49330830

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)	1.45	8.4	-36.65	1	5	1	58	335.181	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	7.93	-11.71	0	5	0	57	334.173	3	↓ MOL2 SDF SMILES Flexibase

49330832

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)	1.07	8.01	-38.93	1	5	1	58	270.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	7.53	-14.07	0	5	0	57	269.304	3	↓ MOL2 SDF SMILES Flexibase

49330834

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)	1.47	8.71	-38.3	1	5	1	58	284.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	8.22	-13.15	0	5	0	57	283.331	3	↓ MOL2 SDF SMILES Flexibase

49330836

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)	1.47	8.61	-38.11	1	5	1	58	284.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	8.14	-13.07	0	5	0	57	283.331	3	↓ MOL2 SDF SMILES Flexibase

49330838

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)	0.70	7.1	-37.05	1	6	1	67	286.311	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	6.63	-13.09	0	6	0	66	285.303	4	↓ MOL2 SDF SMILES Flexibase

49330840

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)	1.32	8.3	-36.84	1	5	1	58	290.73	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	7.82	-11.85	0	5	0	57	289.722	3	↓ MOL2 SDF SMILES Flexibase

49330843

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)	0.57	8.16	-33.4	1	5	1	58	353.171	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	7.68	-9.1	0	5	0	57	352.163	3	↓ MOL2 SDF SMILES Flexibase

49330845

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)	1.43	8.1	-33.05	1	5	1	58	335.181	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.63	-11.12	0	5	0	57	334.173	3	↓ MOL2 SDF SMILES Flexibase

49330847

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)	1.47	9.07	-41.87	1	5	1	58	284.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	8.6	-14.22	0	5	0	57	283.331	3	↓ MOL2 SDF SMILES Flexibase

49330849

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)	0.70	7.08	-41.91	1	6	1	67	286.311	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	6.6	-15.33	0	6	0	66	285.303	4	↓ MOL2 SDF SMILES Flexibase

49330851

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)	1.56	9.19	-42.91	1	5	1	58	284.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	8.72	-14.67	0	5	0	57	283.331	4	↓ MOL2 SDF SMILES Flexibase

49330853

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)	1.47	8.69	-38.24	1	5	1	58	284.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	8.22	-13.54	0	5	0	57	283.331	3	↓ MOL2 SDF SMILES Flexibase

49330855

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)	1.30	8.06	-33.39	1	5	1	58	290.73	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	7.58	-11.44	0	5	0	57	289.722	3	↓ MOL2 SDF SMILES Flexibase

49330857

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)	-0.07	7.83	-33.97	1	5	1	58	292.265	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	7.35	-10.14	0	5	0	57	291.257	3	↓ MOL2 SDF SMILES Flexibase

49330859

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)	1.18	8.29	-34.5	1	5	1	58	288.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	7.81	-11.37	0	5	0	57	287.294	3	↓ MOL2 SDF SMILES Flexibase

49330861

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)	1.83	8.61	-40.04	1	5	1	58	349.208	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	8.14	-12.93	0	5	0	57	348.2	3	↓ MOL2 SDF SMILES Flexibase

49330863

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)	1.41	8.26	-35.88	1	5	1	58	308.72	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	7.79	-12.29	0	5	0	57	307.712	3	↓ MOL2 SDF SMILES Flexibase

49330865

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)	0.90	7.93	-41.35	1	5	1	58	292.265	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	7.46	-13.85	0	5	0	57	291.257	3	↓ MOL2 SDF SMILES Flexibase

49330867

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)	1.54	8.44	-39.37	1	5	1	58	353.171	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	7.97	-11.97	0	5	0	57	352.163	3	↓ MOL2 SDF SMILES Flexibase

49330869

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)	1.30	8.29	-43.38	1	5	1	58	290.73	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	7.82	-16.6	0	5	0	57	289.722	3	↓ MOL2 SDF SMILES Flexibase

42074727

Analogs

20254220

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)	1.38	8.49	-13.44	0	5	0	57	269.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	9	-41.55	1	5	1	58	270.312	3	↓ MOL2 SDF SMILES Flexibase

42076527

Analogs

20254220

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)	1.38	8.34	-13.54	0	5	0	57	269.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	8.86	-46.15	1	5	1	58	270.312	3	↓ MOL2 SDF SMILES Flexibase

42076912

Analogs

20254220

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)	0.61	6.83	-13.27	0	6	0	66	271.276	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	7.35	-43.37	1	6	1	67	272.284	4	↓ MOL2 SDF SMILES Flexibase

42077357

Analogs

20254220

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)	1.23	8.04	-12.03	0	5	0	57	275.695	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	8.55	-43.24	1	5	1	58	276.703	3	↓ MOL2 SDF SMILES Flexibase

42079168

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)	0.48	7.88	-9.14	0	5	0	57	338.136	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	8.4	-36.75	1	5	1	58	339.144	3	↓ MOL2 SDF SMILES Flexibase

42100498

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)	1.34	7.83	-11.15	0	5	0	57	320.146	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	8.34	-36.38	1	5	1	58	321.154	3	↓ MOL2 SDF SMILES Flexibase

42101193

Analogs

20254220

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)	1.38	8.82	-13.66	0	5	0	57	269.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	9.34	-45.82	1	5	1	58	270.312	3	↓ MOL2 SDF SMILES Flexibase

42102719

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)	0.61	6.81	-15.57	0	6	0	66	271.276	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	7.32	-49.52	1	6	1	67	272.284	4	↓ MOL2 SDF SMILES Flexibase

42105330

Analogs

20254220

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)	1.47	8.95	-14.11	0	5	0	57	269.304	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	9.46	-46.92	1	5	1	58	270.312	4	↓ MOL2 SDF SMILES Flexibase

42108201

Analogs

20254220

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)	1.38	8.49	-13.86	0	5	0	57	269.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	9	-41.58	1	5	1	58	270.312	3	↓ MOL2 SDF SMILES Flexibase

42111427

Analogs

20254220
6760687
11919904

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)	1.21	7.79	-11.43	0	5	0	57	275.695	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	8.3	-37.3	1	5	1	58	276.703	3	↓ MOL2 SDF SMILES Flexibase

42114175

Analogs

20254220
6759901
19967090

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)	-0.16	7.56	-10.22	0	5	0	57	277.23	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	8.07	-39.01	1	5	1	58	278.238	3	↓ MOL2 SDF SMILES Flexibase

42116611

Analogs

20254220

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)	1.10	8.16	-11.09	0	5	0	57	273.267	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	8.67	-38	1	5	1	58	274.275	3	↓ MOL2 SDF SMILES Flexibase

42118017

Analogs

20254220
19966829
6759317

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)	1.74	8.44	-12.54	0	5	0	57	334.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	8.95	-46.42	1	5	1	58	335.181	3	↓ MOL2 SDF SMILES Flexibase

42118977

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)	1.33	8	-12.39	0	5	0	57	293.685	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	8.51	-41.25	1	5	1	58	294.693	3	↓ MOL2 SDF SMILES Flexibase

42134905

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)	0.81	7.66	-14.09	0	5	0	57	277.23	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	8.17	-48.49	1	5	1	58	278.238	3	↓ MOL2 SDF SMILES Flexibase

42135423

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)	1.46	8.18	-12.25	0	5	0	57	338.136	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	8.69	-46.06	1	5	1	58	339.144	3	↓ MOL2 SDF SMILES Flexibase

42136189

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)	1.21	8.02	-16.85	0	5	0	57	275.695	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	8.54	-51.2	1	5	1	58	276.703	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 551849
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 = 551849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=551849&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": "551849"        

    });
</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