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

15941294

Analogs

5375228
5375230

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)	3.11	5.09	-8.15	2	4	0	54	282.13	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	5.55	-37.03	3	4	1	55	283.138	2	↓ MOL2 SDF SMILES Flexibase

69874570

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)	2.38	4.17	-21.44	2	6	0	88	347.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.63	-47.17	3	6	1	89	348.448	5	↓ MOL2 SDF SMILES Flexibase

48954163

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)	2.64	4.58	-9.47	2	4	0	54	292.136	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	5.04	-37.75	3	4	1	55	293.144	2	↓ MOL2 SDF SMILES Flexibase

48954169

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)	2.68	5.19	-10.89	2	4	0	54	241.294	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.65	-37.54	3	4	1	55	242.302	2	↓ MOL2 SDF SMILES Flexibase

48954173

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)	2.29	4.18	-11.44	2	5	0	63	257.293	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	4.63	-38.96	3	5	1	64	258.301	4	↓ MOL2 SDF SMILES Flexibase

48954181

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)	2.26	4.98	-13.61	2	4	0	54	259.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.43	-39.28	3	4	1	55	260.342	3	↓ MOL2 SDF SMILES Flexibase

48954183

Analogs

41711696
41711700

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)	3.56	6.28	-10.51	2	4	0	54	269.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	6.74	-37.13	3	4	1	55	270.356	3	↓ MOL2 SDF SMILES Flexibase

48954234

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)	2.39	4.67	-9.96	2	4	0	54	245.257	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.13	-38.46	3	4	1	55	246.265	2	↓ MOL2 SDF SMILES Flexibase

48954237

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)	2.91	5.06	-9.28	2	4	0	54	339.136	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	5.52	-37.54	3	4	1	55	340.144	2	↓ MOL2 SDF SMILES Flexibase

48954243

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)	2.68	5.52	-10.66	2	4	0	54	241.294	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.98	-37.45	3	4	1	55	242.302	2	↓ MOL2 SDF SMILES Flexibase

48954250

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)	2.66	5.41	-10.69	2	4	0	54	241.294	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.87	-37.46	3	4	1	55	242.302	2	↓ MOL2 SDF SMILES Flexibase

48954251

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)	3.31	6	-10.08	2	4	0	54	353.163	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	6.46	-38.2	3	4	1	55	354.171	2	↓ MOL2 SDF SMILES Flexibase

48954256

Analogs

41703255
41704245
41711713
41711729
41711732

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)	3.34	5.87	-10.21	2	4	0	54	255.321	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	6.32	-37.18	3	4	1	55	256.329	3	↓ MOL2 SDF SMILES Flexibase

48954257

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)	2.39	4.97	-10.84	2	4	0	54	245.257	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.43	-39.09	3	4	1	55	246.265	2	↓ MOL2 SDF SMILES Flexibase

48954258

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)	3.04	5.52	-10.26	2	4	0	54	306.163	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	5.98	-38.47	3	4	1	55	307.171	2	↓ MOL2 SDF SMILES Flexibase

48954277

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)	2.29	4.98	-11.99	2	4	0	54	259.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.44	-39.19	3	4	1	55	260.342	3	↓ MOL2 SDF SMILES Flexibase

48954285

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	2.89	-19.21	3	6	0	83	270.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.35	-44.97	4	6	1	84	271.3	3	↓ MOL2 SDF SMILES Flexibase

48954287

Analogs

41703255
41711729
41711732

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)	2.68	5.3	-10.84	2	4	0	54	241.294	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.76	-37.57	3	4	1	55	242.302	2	↓ MOL2 SDF SMILES Flexibase

48954288

Analogs

41703255
41704245
41711713
41711721
41711725

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)	2.74	5.4	-10.42	2	4	0	54	241.294	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	5.86	-37.31	3	4	1	55	242.302	3	↓ MOL2 SDF SMILES Flexibase

48954309

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)	2.11	4.08	-10.85	2	4	0	54	249.22	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.54	-40.82	3	4	1	55	250.228	2	↓ MOL2 SDF SMILES Flexibase

48954311

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	2.98	-10.4	4	5	0	80	297.145	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	3.44	-38.1	5	5	1	81	298.153	2	↓ MOL2 SDF SMILES Flexibase

48954312

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)	2.74	5.14	-9.6	2	5	0	63	271.32	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	5.6	-35.95	3	5	1	64	272.328	5	↓ MOL2 SDF SMILES Flexibase

48954351

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)	3.72	6.96	-10.55	2	4	0	54	269.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.42	-37.28	3	4	1	55	270.356	5	↓ MOL2 SDF SMILES Flexibase

48954387

Analogs

41711696
41711700
41711704
41711708
36720862

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)	1.66	5.87	-42.94	3	5	1	58	271.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.31	-79.24	4	5	2	60	272.352	4	↓ MOL2 SDF SMILES Flexibase

48954404

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)	1.70	3.96	-18.17	2	6	0	87	268.276	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	4.42	-45.39	3	6	1	88	269.284	4	↓ MOL2 SDF SMILES Flexibase

48954409

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)	2.00	3.48	-9.55	2	5	0	63	261.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	3.94	-37.44	3	5	1	64	262.264	3	↓ MOL2 SDF SMILES Flexibase

48954428

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)	2.77	4.98	-13.67	2	5	0	63	271.32	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	5.44	-39.33	3	5	1	64	272.328	5	↓ MOL2 SDF SMILES Flexibase

48954440

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)	2.60	4.99	-10.01	2	5	0	63	271.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	5.49	-36.32	3	5	1	64	272.328	4	↓ MOL2 SDF SMILES Flexibase

48954448

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)	2.33	5.3	-11.59	2	5	0	57	270.336	3	↓ MOL2 SDF SMILES Flexibase

48954449

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)	1.76	4.05	-11.02	2	5	0	63	257.293	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	4.51	-38.81	3	5	1	64	258.301	4	↓ MOL2 SDF SMILES Flexibase

48954452

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)	2.44	3.54	-14.54	2	5	0	63	279.246	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	4	-41.58	3	5	1	64	280.254	4	↓ MOL2 SDF SMILES Flexibase

48954465

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)	2.00	3.33	-11.88	2	5	0	63	261.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	3.78	-41.09	3	5	1	64	262.264	3	↓ MOL2 SDF SMILES Flexibase

48954466

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)	2.65	4.86	-11.93	2	5	0	63	271.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.32	-38.99	3	5	1	64	272.328	4	↓ MOL2 SDF SMILES Flexibase

48954482

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)	3.04	5.53	-11.75	2	4	0	54	306.163	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	5.99	-38.45	3	4	1	55	307.171	2	↓ MOL2 SDF SMILES Flexibase

48954484

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)	2.38	4.41	-9.09	2	5	0	63	275.283	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.87	-37.05	3	5	1	64	276.291	4	↓ MOL2 SDF SMILES Flexibase

48954492

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)	2.89	4.74	-10.89	2	5	0	63	291.738	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	5.19	-39.76	3	5	1	64	292.746	4	↓ MOL2 SDF SMILES Flexibase

48954521

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)	2.66	5.01	-9.89	2	5	0	63	271.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.47	-36.16	3	5	1	64	272.328	4	↓ MOL2 SDF SMILES Flexibase

48954538

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)	2.62	6	-9.49	2	4	0	54	273.361	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.46	-36	3	4	1	55	274.369	4	↓ MOL2 SDF SMILES Flexibase

48954541

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)	2.26	4.18	-13.9	2	5	0	63	257.293	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	4.64	-39.59	3	5	1	64	258.301	4	↓ MOL2 SDF SMILES Flexibase

48954543

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)	2.89	4.85	-10.4	2	5	0	63	291.738	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	5.31	-36.72	3	5	1	64	292.746	4	↓ MOL2 SDF SMILES Flexibase

48954547

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)	2.66	5.12	-11.29	2	5	0	63	271.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.58	-38.91	3	5	1	64	272.328	4	↓ MOL2 SDF SMILES Flexibase

48954549

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)	2.29	4.08	-10.22	2	5	0	63	257.293	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	4.54	-36.47	3	5	1	64	258.301	3	↓ MOL2 SDF SMILES Flexibase

48954571

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)	2.38	4.25	-11.79	2	5	0	63	275.283	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.71	-40.99	3	5	1	64	276.291	4	↓ MOL2 SDF SMILES Flexibase

48954580

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)	2.09	3.5	-12.83	2	5	0	63	279.246	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	3.96	-42.31	3	5	1	64	280.254	3	↓ MOL2 SDF SMILES Flexibase

48954600

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)	2.65	4.02	-10.78	2	5	0	63	322.162	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	4.48	-37.1	3	5	1	64	323.17	3	↓ MOL2 SDF SMILES Flexibase

48954602

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)	2.29	4	-12.16	2	5	0	63	257.293	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	4.46	-39.21	3	5	1	64	258.301	3	↓ MOL2 SDF SMILES Flexibase

48954684

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)	2.87	5.03	-8.96	2	5	0	63	291.738	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.49	-37.81	3	5	1	64	292.746	4	↓ MOL2 SDF SMILES Flexibase

48954802

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)	2.49	4.07	-9.12	2	5	0	63	277.711	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	4.53	-37.86	3	5	1	64	278.719	3	↓ MOL2 SDF SMILES Flexibase

48954832

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	4.77	-14.04	2	5	0	63	269.304	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	5.22	-39.61	3	5	1	64	270.312	5	↓ MOL2 SDF SMILES Flexibase

67554753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isobutyl isobutyl

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	4.6	-14.05	3	7	0	92	328.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	5.06	-42.22	4	7	1	94	329.38	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 255679
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 = 255679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=255679&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": "255679"        

    });
</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