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

44824510

Analogs

49521833
49521868

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)	3.75	9.16	-7.3	0	3	0	44	304.459	8	↓ MOL2 SDF SMILES Flexibase

44824511

Analogs

49521868

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)	2.05	6.8	-10.79	0	3	0	44	248.351	5	↓ MOL2 SDF SMILES Flexibase

44824512

Analogs

49521868

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)	2.05	7.51	-8.68	0	3	0	44	248.351	5	↓ MOL2 SDF SMILES Flexibase

44824513

Analogs

49521868
44446492

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)	2.61	7.57	-10.78	0	3	0	44	262.378	6	↓ MOL2 SDF SMILES Flexibase

44824514

Analogs

49521868
44446492

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)	2.61	8.27	-8.58	0	3	0	44	262.378	6	↓ MOL2 SDF SMILES Flexibase

44824515

Analogs

49521868

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	7.24	-10.73	0	3	0	44	262.378	5	↓ MOL2 SDF SMILES Flexibase

44824516

Analogs

49521868

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	8	-8.22	0	3	0	44	262.378	5	↓ MOL2 SDF SMILES Flexibase

44824517

Analogs

49521812
49521868
44446493
40543051

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)	1.55	6.79	-14.43	0	3	0	44	234.324	4	↓ MOL2 SDF SMILES Flexibase

44824518

Analogs

49521812
49521868
44446493
40543051

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)	1.55	6.5	-14.18	0	3	0	44	234.324	4	↓ MOL2 SDF SMILES Flexibase

52834301

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	4.68	-6.92	3	4	0	62	211.29	4	↓ MOL2 SDF SMILES Flexibase

36099398

Analogs

42469834
42469837
42469840
42469843

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	6.51	-33.5	2	2	1	25	240.392	7	↓ MOL2 SDF SMILES Flexibase

36099400

Analogs

42469834
42469837
42469840
42469843

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	6.42	-34.57	2	2	1	25	240.392	7	↓ MOL2 SDF SMILES Flexibase

36099406

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)	2.16	6.67	-35.4	2	3	1	34	284.445	9	↓ MOL2 SDF SMILES Flexibase

36099408

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)	2.16	6.55	-36.57	2	3	1	34	284.445	9	↓ MOL2 SDF SMILES Flexibase

36099410

Analogs

42469840
42469843

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	5.74	-33.14	2	2	1	25	226.365	6	↓ MOL2 SDF SMILES Flexibase

36099412

Analogs

42469840
42469843

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	5.65	-34.24	2	2	1	25	226.365	6	↓ MOL2 SDF SMILES Flexibase

36099414

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)	2.47	7.07	-34.45	2	2	1	25	252.403	8	↓ MOL2 SDF SMILES Flexibase

36099416

Analogs

42469840
42469843

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)	2.47	6.98	-35.68	2	2	1	25	252.403	8	↓ MOL2 SDF SMILES Flexibase

36099419

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)	2.22	6.3	-35.49	2	3	1	34	284.445	8	↓ MOL2 SDF SMILES Flexibase

36099421

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)	2.22	6.18	-36.63	2	3	1	34	284.445	8	↓ MOL2 SDF SMILES Flexibase

36099423

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)	1.68	5.74	-36.16	2	3	1	34	268.402	9	↓ MOL2 SDF SMILES Flexibase

36099424

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)	1.68	5.62	-37.36	2	3	1	34	268.402	9	↓ MOL2 SDF SMILES Flexibase

36099426

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)	1.19	5.71	-38.72	2	3	1	34	266.386	8	↓ MOL2 SDF SMILES Flexibase

36099428

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)	1.19	5.59	-39.96	2	3	1	34	266.386	8	↓ MOL2 SDF SMILES Flexibase

53342490

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)	1.11	5.23	-32.78	2	3	1	26	255.407	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	3.01	-2.9	1	3	0	24	254.399	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	6.58	-114.65	3	3	2	30	256.415	9	↓ MOL2 SDF SMILES Flexibase

53424715

Analogs

42469822

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)	2.18	6.67	-35.39	2	3	1	34	253.391	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.7	-7.99	1	3	0	32	252.383	7	↓ MOL2 SDF SMILES Flexibase

53432661

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)	2.57	6.74	-39.39	2	2	1	20	253.435	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.4	-1.73	1	2	0	15	252.427	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.98	-117.9	3	2	2	21	254.443	9	↓ MOL2 SDF SMILES Flexibase

53432666

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)	1.79	7.17	-114.5	3	3	2	30	270.442	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	3.72	-2.94	1	3	0	24	268.426	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	5.93	-34.22	2	3	1	26	269.434	9	↓ MOL2 SDF SMILES Flexibase

53432668

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)	1.79	7.2	-105.31	3	3	2	30	270.442	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	3.9	-2.49	1	3	0	24	268.426	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	5.12	-34.21	2	3	1	29	269.434	9	↓ MOL2 SDF SMILES Flexibase

53432700

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)	3.25	7.48	-35.28	2	2	1	20	267.462	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.48	-1.6	1	2	0	15	266.454	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	9.57	-107.93	3	2	2	21	268.47	9	↓ MOL2 SDF SMILES Flexibase

53432705

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)	3.25	7.31	-37.15	2	2	1	20	267.462	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.14	-1.59	1	2	0	15	266.454	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	9.54	-116.72	3	2	2	21	268.47	9	↓ MOL2 SDF SMILES Flexibase

53432710

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)	2.78	7.24	-40.04	2	2	1	20	267.462	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	5.9	-1.67	1	2	0	15	266.454	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	9.48	-119.55	3	2	2	21	268.47	9	↓ MOL2 SDF SMILES Flexibase

53432713

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)	1.38	5.03	-41.78	2	3	1	29	269.434	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.69	-3.22	1	3	0	24	268.426	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	5.91	-34.94	2	3	1	26	269.434	10	↓ MOL2 SDF SMILES Flexibase

53432717

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)	3.22	7.11	-36.4	2	2	1	20	267.462	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.95	-1.6	1	2	0	15	266.454	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	9.4	-116.68	3	2	2	21	268.47	9	↓ MOL2 SDF SMILES Flexibase

53432749

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)	1.77	8	-116.78	3	2	2	21	238.4	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	6.62	-33.02	2	2	1	16	237.392	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.4	-1.8	1	2	0	15	236.384	8	↓ MOL2 SDF SMILES Flexibase

53432796

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)	1.49	6.2	-32.57	2	3	1	26	269.434	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.98	-2.79	1	3	0	24	268.426	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	7.56	-114.96	3	3	2	30	270.442	10	↓ MOL2 SDF SMILES Flexibase

53432809

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)	3.05	8.02	-40.42	2	2	1	20	281.489	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	6.69	-1.69	1	2	0	15	280.481	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	10.27	-119.82	3	2	2	21	282.497	10	↓ MOL2 SDF SMILES Flexibase

53432825

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)	3.10	7.62	-40.64	2	2	1	20	281.489	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	6.28	-1.62	1	2	0	15	280.481	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	9.86	-121.18	3	2	2	21	282.497	9	↓ MOL2 SDF SMILES Flexibase

53432826

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)	0.53	3.62	-44.83	2	4	1	51	303.473	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.74	-55.74	2	4	1	54	303.473	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	1.4	-12.99	1	4	0	49	302.465	9	↓ MOL2 SDF SMILES Flexibase

53432840

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)	2.03	6.78	-42.53	2	3	1	29	297.488	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.44	-3.24	1	3	0	24	296.48	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	9.02	-121.54	3	3	2	30	298.496	12	↓ MOL2 SDF SMILES Flexibase

53432846

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	7.78	-32.55	2	3	1	26	297.488	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.56	-2.6	1	3	0	24	296.48	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	9.14	-115.79	3	3	2	30	298.496	12	↓ MOL2 SDF SMILES Flexibase

53432849

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)	2.06	6.58	-37.95	2	2	1	16	279.351	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	4.28	-3.42	1	2	0	15	278.343	8	↓ MOL2 SDF SMILES Flexibase

53432854

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)	2.93	6.92	-37.29	2	2	1	20	267.462	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.82	-1.51	1	2	0	15	266.454	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	9.15	-116.79	3	2	2	21	268.47	8	↓ MOL2 SDF SMILES Flexibase

53432860

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)	2.93	7.22	-34.8	2	2	1	20	267.462	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	6.02	-1.82	1	2	0	15	266.454	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	9.3	-107.67	3	2	2	21	268.47	8	↓ MOL2 SDF SMILES Flexibase

53432874

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	5.99	-41.66	2	3	1	29	283.461	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	6.88	-34.88	2	3	1	26	283.461	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.66	-3.16	1	3	0	24	282.453	11	↓ MOL2 SDF SMILES Flexibase

53432879

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)	3.73	8.78	-36.33	2	2	1	20	295.516	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.75	-1.57	1	2	0	15	294.508	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	10.86	-109.83	3	2	2	21	296.524	10	↓ MOL2 SDF SMILES Flexibase

53432883

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)	3.73	8.6	-38.15	2	2	1	20	295.516	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.42	-1.5	1	2	0	15	294.508	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	10.83	-118.8	3	2	2	21	296.524	10	↓ MOL2 SDF SMILES Flexibase

53432887

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	6.56	-35.61	2	2	1	16	235.376	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	4.34	-3.21	1	2	0	15	234.368	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	7.94	-120.26	3	2	2	21	236.384	7	↓ MOL2 SDF SMILES Flexibase

53432907

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)	3.07	7.52	-39.81	2	2	1	20	267.462	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	6.18	-1.7	1	2	0	15	266.454	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	9.76	-118.65	3	2	2	21	268.47	10	↓ MOL2 SDF SMILES Flexibase

53432911

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)	3.58	8.3	-40	2	2	1	20	281.489	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.96	-1.67	1	2	0	15	280.481	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	10.54	-119.06	3	2	2	21	282.497	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9066
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 = 9066 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9066&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": "9066"        

    });
</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