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

53650962

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)	0.82	6.8	-44.94	2	4	1	38	251.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	8.65	-128.48	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	7.27	-90.71	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase

53650964

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)	0.82	6.8	-43.51	2	4	1	38	251.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	8.67	-127.51	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	7.28	-86.32	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase

53651776

Analogs

44721573
44721576

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	7.34	-42.28	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	7.7	-85.19	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	9.18	-125.66	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase

53651777

Analogs

44721573
44721576

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	6.7	-43.34	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	7.81	-90.11	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	9.17	-128.1	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase

53652813

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)	1.98	7.69	-40.67	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	9.57	-124.86	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	8.17	-84.4	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase

53652816

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)	1.98	7.08	-41.81	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.55	-84.08	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	9.54	-125.7	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase

53653727

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)	0.43	5.97	-43.83	2	5	1	47	281.424	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	4.63	-7.22	1	5	0	42	280.416	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	7.79	-128.37	3	5	2	48	282.432	8	↓ MOL2 SDF SMILES Flexibase

53653731

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)	0.43	5.87	-43.68	2	5	1	47	281.424	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	4.2	-5.82	1	5	0	42	280.416	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	6.34	-87.15	3	5	2	48	282.432	8	↓ MOL2 SDF SMILES Flexibase

53654305

Analogs

42456140
42456141
43417623
43423004

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	6.67	-75.88	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	6.19	-43.73	2	4	1	38	251.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	8.42	-113.27	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase

53654309

Analogs

42456140
42456141
43417623
43423004

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	6.66	-76.64	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	8.41	-113.52	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	6.18	-44.06	2	4	1	38	251.398	6	↓ MOL2 SDF SMILES Flexibase

53655782

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	7.19	-75.83	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	8.94	-113.37	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	6.72	-42.92	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase

53655787

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	7.21	-74.94	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	6.74	-42.59	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	8.94	-112.83	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase

53658037

Analogs

42456140
42456141
43417623
43423004

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)	1.44	8.11	-78.15	3	4	2	39	280.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	7.64	-45.05	2	4	1	38	279.452	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	9.86	-116.5	3	4	2	39	280.46	7	↓ MOL2 SDF SMILES Flexibase

53658039

Analogs

42456140
42456141
43417623
43423004

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)	1.44	8.12	-77.53	3	4	2	39	280.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	9.87	-116.16	3	4	2	39	280.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	7.65	-44.75	2	4	1	38	279.452	7	↓ MOL2 SDF SMILES Flexibase

53658678

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)	0.30	5.8	-76.65	3	5	2	48	282.432	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	5.33	-44.06	2	5	1	47	281.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	7.55	-113.65	3	5	2	48	282.432	8	↓ MOL2 SDF SMILES Flexibase

53658682

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)	0.30	5.81	-76.36	3	5	2	48	282.432	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	6.27	-48.46	2	5	1	44	281.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	7.56	-114.09	3	5	2	48	282.432	8	↓ MOL2 SDF SMILES Flexibase

53659135

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	8.44	-110.78	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	6.21	-44.32	2	4	1	38	251.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	8.92	-168.95	4	4	3	40	253.414	6	↓ MOL2 SDF SMILES Flexibase

53659508

Analogs

52277357
52277361
52277364
52277366
44518005

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	9.18	-112.48	3	4	2	39	266.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	6.96	-45.31	2	4	1	38	265.425	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	9.66	-170.72	4	4	3	40	267.441	7	↓ MOL2 SDF SMILES Flexibase

53659860

Analogs

52277357
52277361
52277364
52277366
44518005

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	8.97	-110.3	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	6.74	-43.11	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	9.44	-168.6	4	4	3	40	267.441	6	↓ MOL2 SDF SMILES Flexibase

53661009

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)	0.30	7.58	-111.33	3	5	2	48	282.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	5.35	-44.44	2	5	1	47	281.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	8.05	-169.44	4	5	3	49	283.44	8	↓ MOL2 SDF SMILES Flexibase

36753924

Analogs

49418763
49418765
49418767
7344373
17249046

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)	-0.54	4.22	-50.86	3	7	1	95	254.314	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.54	6.45	-122.76	4	7	2	96	255.322	4	↓ MOL2 SDF SMILES Flexibase

36754185

Analogs

45655507
45655509

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)	-0.71	3.44	-83.67	4	4	2	50	196.298	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.71	2.93	-48.8	3	4	1	49	195.29	3	↓ MOL2 SDF SMILES Flexibase

62843985

Analogs

42718133

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)	0.38	8.51	-68.32	1	5	0	62	251.33	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	8.99	-110.98	2	5	1	64	252.338	4	↓ MOL2 SDF SMILES Flexibase

62844238

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)	0.46	10.01	-67.22	1	8	0	108	296.327	5	↓ MOL2 SDF SMILES Flexibase

62844375

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)	0.29	8.74	-68.3	1	5	0	62	237.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.29	9.25	-115.15	2	5	1	64	238.311	4	↓ MOL2 SDF SMILES Flexibase

62846231

Analogs

42718133

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)	0.71	8.97	-67.42	1	5	0	62	265.357	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	9.47	-110.8	2	5	1	64	266.365	5	↓ MOL2 SDF SMILES Flexibase

62846646

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)	0.62	9.22	-67.48	1	5	0	62	251.33	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	9.72	-114.55	2	5	1	64	252.338	5	↓ MOL2 SDF SMILES Flexibase

62846883

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)	1.27	9.75	-67.69	1	5	0	62	279.384	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	10.23	-111.51	2	5	1	64	280.392	6	↓ MOL2 SDF SMILES Flexibase

62847253

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	9.95	-67.45	1	5	0	62	265.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	10.46	-115.36	2	5	1	64	266.365	6	↓ MOL2 SDF SMILES Flexibase

62875604

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)	0.38	8.72	-61.45	1	5	0	62	251.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	6.86	-50.19	0	5	-1	61	250.322	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	9.19	-101.06	2	5	1	64	252.338	4	↓ MOL2 SDF SMILES Flexibase

62875605

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)	0.38	8.68	-61.06	1	5	0	62	251.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	6.83	-50.17	0	5	-1	61	250.322	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	9.16	-99.87	2	5	1	64	252.338	4	↓ MOL2 SDF SMILES Flexibase

62876224

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)	0.46	10.2	-62.04	1	8	0	108	296.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	8.35	-53.17	0	8	-1	107	295.319	5	↓ MOL2 SDF SMILES Flexibase

62876225

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)	0.46	10.18	-59.22	1	8	0	108	296.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	8.33	-50.04	0	8	-1	107	295.319	5	↓ MOL2 SDF SMILES Flexibase

62876726

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)	0.29	8.92	-61.33	1	5	0	62	237.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	7.07	-50.15	0	5	-1	61	236.295	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.29	9.43	-104.54	2	5	1	64	238.311	4	↓ MOL2 SDF SMILES Flexibase

62876727

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)	0.29	8.89	-60.99	1	5	0	62	237.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	7.04	-50.15	0	5	-1	61	236.295	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.29	9.4	-104.67	2	5	1	64	238.311	4	↓ MOL2 SDF SMILES Flexibase

62877110

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)	0.71	9.24	-42.9	1	5	0	62	265.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	7.68	-45.2	0	5	-1	61	264.349	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	9.71	-79.13	2	5	1	64	266.365	5	↓ MOL2 SDF SMILES Flexibase

62877111

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)	0.71	9.14	-59.97	1	5	0	62	265.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	7.28	-49.37	0	5	-1	61	264.349	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	9.61	-99.4	2	5	1	64	266.365	5	↓ MOL2 SDF SMILES Flexibase

62877609

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)	0.62	9.45	-42.32	1	5	0	62	251.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	7.89	-44.65	0	5	-1	61	250.322	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	9.97	-83.26	2	5	1	64	252.338	5	↓ MOL2 SDF SMILES Flexibase

62877610

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)	0.62	9.34	-59.79	1	5	0	62	251.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	7.51	-49.26	0	5	-1	61	250.322	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	9.87	-103.68	2	5	1	64	252.338	5	↓ MOL2 SDF SMILES Flexibase

62877795

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)	1.27	9.96	-60.76	1	5	0	62	279.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	8.1	-49.98	0	5	-1	61	278.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	10.43	-100.37	2	5	1	64	280.392	6	↓ MOL2 SDF SMILES Flexibase

62877796

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)	1.27	10.06	-42.98	1	5	0	62	279.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	8.42	-46.79	0	5	-1	61	278.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	10.54	-76.54	2	5	1	64	280.392	6	↓ MOL2 SDF SMILES Flexibase

62878215

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	10.21	-42.14	1	5	0	62	265.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	8.65	-45.01	0	5	-1	61	264.349	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	10.73	-83.01	2	5	1	64	266.365	6	↓ MOL2 SDF SMILES Flexibase

62878217

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	10.28	-43.5	1	5	0	62	265.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	8.65	-46.97	0	5	-1	61	264.349	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	10.79	-79.93	2	5	1	64	266.365	6	↓ MOL2 SDF SMILES Flexibase

69719716

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)	-0.23	5.81	-41.73	3	4	1	48	209.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.23	4.19	-45.98	3	4	1	49	209.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	4.7	-87.42	4	4	2	50	210.325	3	↓ MOL2 SDF SMILES Flexibase

69719719

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)	-0.23	5.48	-44.97	3	4	1	48	209.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.23	3.56	-47.47	3	4	1	49	209.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	4.07	-85.57	4	4	2	50	210.325	3	↓ MOL2 SDF SMILES Flexibase

69720412

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)	-0.15	4.45	-82.61	4	4	2	50	224.352	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	3.98	-46.55	3	4	1	49	223.344	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.15	6.17	-96.79	4	4	2	50	224.352	3	↓ MOL2 SDF SMILES Flexibase

69720414

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)	-0.15	3.82	-83.62	4	4	2	50	224.352	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	3.34	-48.4	3	4	1	49	223.344	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.15	5.75	-96.66	4	4	2	50	224.352	3	↓ MOL2 SDF SMILES Flexibase

69720960

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)	-0.01	4.72	-92.9	4	4	2	50	224.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	6.36	-115.73	4	4	2	50	224.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	4.2	-48.43	3	4	1	49	223.344	5	↓ MOL2 SDF SMILES Flexibase

69720961

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)	-0.01	5.19	-94.66	4	4	2	50	224.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	6.36	-116.14	4	4	2	50	224.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	6.87	-185.88	5	4	3	51	225.36	5	↓ MOL2 SDF SMILES Flexibase

69722669

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)	0.05	4.48	-48.96	3	4	1	49	223.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	5.88	-128.85	4	4	2	50	224.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	6.39	-207.23	5	4	3	51	225.36	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105337
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 = 105337 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105337&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": "105337"        

    });
</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