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

22763091

Analogs

31992600

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)	-0.59	-1.02	-43.22	3	4	1	43	214.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.59	0.85	-33.09	3	4	1	43	214.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.59	1.1	-96.96	4	4	2	45	215.341	4	↓ MOL2 SDF SMILES Flexibase

22763096

Analogs

31992600

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)	-0.59	-1.87	-44.44	3	4	1	43	214.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.59	0.05	-34.01	3	4	1	43	214.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.59	0.33	-101.58	4	4	2	45	215.341	4	↓ MOL2 SDF SMILES Flexibase

22763251

Analogs

39321254
39321256
39321271
39321273

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)	-1.06	1.8	-46.57	0	5	-1	56	227.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.06	6.04	-85.56	2	5	1	58	229.3	4	↓ MOL2 SDF SMILES Flexibase

22763255

Analogs

39321254
39321256
39321271
39321273

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)	-1.06	0.85	-46.59	0	5	-1	56	227.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.06	5.32	-85.28	2	5	1	58	229.3	4	↓ MOL2 SDF SMILES Flexibase

22763261

Analogs

42163686
42163687

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)	0.13	4.53	-44.64	1	5	0	57	242.319	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	6.66	-98.68	2	5	1	58	243.327	5	↓ MOL2 SDF SMILES Flexibase

22763265

Analogs

42163686
42163687

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)	0.13	4.49	-44.86	1	5	0	57	242.319	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	6.62	-100	2	5	1	58	243.327	5	↓ MOL2 SDF SMILES Flexibase

66828862

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)	1.93	6.1	-8.16	0	4	0	33	314.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	8.23	-37.53	1	4	1	34	315.503	5	↓ MOL2 SDF SMILES Flexibase

66828864

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)	1.93	8.06	-4.55	0	4	0	33	314.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	8.19	-36.42	1	4	1	34	315.503	5	↓ MOL2 SDF SMILES Flexibase

66828866

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)	1.93	6.34	-8.08	0	4	0	33	314.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	8.2	-36.51	1	4	1	34	315.503	5	↓ MOL2 SDF SMILES Flexibase

66961153

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)	1.20	4.08	-37.52	2	6	1	55	328.477	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	1.75	-9.33	1	6	0	54	327.469	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	4.24	-39.47	2	6	1	55	328.477	8	↓ MOL2 SDF SMILES Flexibase

66961154

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)	1.20	3.6	-39.4	2	6	1	55	328.477	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	1.35	-8.85	1	6	0	54	327.469	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	3.12	-48.59	2	6	1	55	328.477	8	↓ MOL2 SDF SMILES Flexibase

66961156

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)	1.20	4.38	-37.54	2	6	1	55	328.477	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	2.05	-8.61	1	6	0	54	327.469	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	4.19	-38.88	2	6	1	55	328.477	8	↓ MOL2 SDF SMILES Flexibase

66961229

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)	0.94	3.41	-36.15	2	5	1	46	270.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	1.08	-9.34	1	5	0	45	269.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	3.57	-38.74	2	5	1	46	270.397	4	↓ MOL2 SDF SMILES Flexibase

66961230

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)	0.94	3.65	-36.05	2	5	1	46	270.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	1.3	-8.87	1	5	0	45	269.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	3.47	-38.2	2	5	1	46	270.397	4	↓ MOL2 SDF SMILES Flexibase

66961232

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)	0.94	3.71	-36.2	2	5	1	46	270.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	1.38	-8.69	1	5	0	45	269.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	3.53	-38.24	2	5	1	46	270.397	4	↓ MOL2 SDF SMILES Flexibase

66961366

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)	3.70	8.88	-36.46	2	5	1	46	368.586	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	6.54	-8.41	1	5	0	45	367.578	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	9.02	-38.4	2	5	1	46	368.586	9	↓ MOL2 SDF SMILES Flexibase

66961368

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)	3.70	8.42	-38.37	2	5	1	46	368.586	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	6.19	-8.03	1	5	0	45	367.578	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	7.93	-47.64	2	5	1	46	368.586	9	↓ MOL2 SDF SMILES Flexibase

66961371

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)	3.70	9.18	-36.56	2	5	1	46	368.586	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	6.84	-7.72	1	5	0	45	367.578	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	8.98	-37.78	2	5	1	46	368.586	9	↓ MOL2 SDF SMILES Flexibase

66961373

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	8.37	-36.15	2	5	1	46	354.559	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	6.03	-8.47	1	5	0	45	353.551	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	8.51	-38.31	2	5	1	46	354.559	9	↓ MOL2 SDF SMILES Flexibase

66961374

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	7.58	-38.04	2	5	1	46	354.559	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	5.35	-8.09	1	5	0	45	353.551	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	7.42	-48.4	2	5	1	46	354.559	9	↓ MOL2 SDF SMILES Flexibase

66961427

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	3.64	-2.67	0	3	0	16	317.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.76	-39.34	1	3	1	17	318.279	4	↓ MOL2 SDF SMILES Flexibase

66961428

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	3.93	-2.39	0	3	0	16	317.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.71	-38.76	1	3	1	17	318.279	4	↓ MOL2 SDF SMILES Flexibase

66961429

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	4.58	-2.46	0	3	0	16	317.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	6.93	-30.34	1	3	1	17	318.279	4	↓ MOL2 SDF SMILES Flexibase

66961966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl butyl

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	8.23	-41.39	1	5	1	43	327.489	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.9	-5.19	0	5	0	42	326.481	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	10.34	-113.28	2	5	2	44	328.497	9	↓ MOL2 SDF SMILES Flexibase

66961969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl butyl

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	8.87	-37.42	1	5	1	43	327.489	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	6.47	-4.8	0	5	0	42	326.481	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	10.9	-117.41	2	5	2	44	328.497	9	↓ MOL2 SDF SMILES Flexibase

66961971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.53	6.65	-41.38	1	5	1	43	299.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	4.32	-5.54	0	5	0	42	298.427	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	8.76	-113	2	5	2	44	300.443	7	↓ MOL2 SDF SMILES Flexibase

66961972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.53	7.3	-37.45	1	5	1	43	299.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	4.9	-5.1	0	5	0	42	298.427	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	9.31	-117.09	2	5	2	44	300.443	7	↓ MOL2 SDF SMILES Flexibase

37115950

Analogs

37854797
37854798
41681538
41681539
41681597

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	3.23	-35.75	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	4.85	-113.82	3	3	2	30	200.326	2	↓ MOL2 SDF SMILES Flexibase

41681554

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)	1.24	2.72	-38.99	2	4	1	38	243.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	1.17	-3.58	1	4	0	34	242.363	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	4.44	-120.09	3	4	2	40	244.379	3	↓ MOL2 SDF SMILES Flexibase

41681555

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)	1.24	2.83	-39.05	2	4	1	38	243.371	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	1.26	-3.56	1	4	0	34	242.363	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	4.46	-120.24	3	4	2	40	244.379	3	↓ MOL2 SDF SMILES Flexibase

42451969

Analogs

52570808
35787532
35787527
36326911
36326912

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)	1.59	3.39	-32.92	2	3	1	29	213.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	5.29	-104.52	3	3	2	30	214.353	3	↓ MOL2 SDF SMILES Flexibase

42451971

Analogs

52570808
35787532
35787527
36326911
36326912

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)	1.59	3.4	-35.67	2	3	1	29	213.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	5.29	-113.05	3	3	2	30	214.353	3	↓ MOL2 SDF SMILES Flexibase

42451973

Analogs

52570808
35787532
35787527
36326911
36326912

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)	1.59	3.1	-33	2	3	1	29	213.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	5.33	-104.74	3	3	2	30	214.353	3	↓ MOL2 SDF SMILES Flexibase

42451975

Analogs

52570808
35787532
35787527
36326911
36326912

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)	1.59	3.67	-36.18	2	3	1	29	213.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	5.27	-111.76	3	3	2	30	214.353	3	↓ MOL2 SDF SMILES Flexibase

42452057

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)	1.29	2.37	-34.91	2	4	1	38	243.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	2.05	-3.89	1	4	0	34	242.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	4.27	-108.5	3	4	2	40	244.379	4	↓ MOL2 SDF SMILES Flexibase

42452059

Analogs

52371501
52371502
35787527
35787532
39080927

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)	1.29	2.33	-38.38	2	4	1	38	243.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	0.78	-3.5	1	4	0	34	242.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	4.26	-117.86	3	4	2	40	244.379	4	↓ MOL2 SDF SMILES Flexibase

42452061

Analogs

52371501
52371502
35787527
35787532
39080927

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)	1.29	2.09	-34.97	2	4	1	38	243.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	1.78	-4.04	1	4	0	34	242.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	4.31	-108.71	3	4	2	40	244.379	4	↓ MOL2 SDF SMILES Flexibase

42452063

Analogs

52371501
52371502
35787527
35787532
39080927

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)	1.29	2.6	-38.87	2	4	1	38	243.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	1.05	-3.21	1	4	0	34	242.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	4.22	-116.6	3	4	2	40	244.379	4	↓ MOL2 SDF SMILES Flexibase

42463144

Analogs

35776942
35776945
36326911
36326912

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)	1.17	1.93	-37.93	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	3.92	-105.18	3	3	2	30	200.326	2	↓ MOL2 SDF SMILES Flexibase

42463145

Analogs

35776942
35776945
36326911
36326912

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)	1.17	2.42	-35.38	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	3.94	-105.22	3	3	2	30	200.326	2	↓ MOL2 SDF SMILES Flexibase

42463162

Analogs

39080927

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)	0.87	0.91	-41.07	2	4	1	38	229.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	0.86	-3.59	1	4	0	34	228.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	2.9	-109.5	3	4	2	40	230.352	3	↓ MOL2 SDF SMILES Flexibase

42463163

Analogs

39080927

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)	0.87	0.95	-37.45	2	4	1	38	229.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-0.44	-3.29	1	4	0	34	228.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	3.21	-113.7	3	4	2	40	230.352	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 124514
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 = 124514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=124514&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": "124514"        

    });
</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