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

36874383

Analogs

42856467
42856470
42856473
42856474
42856489

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)	4.12	7.63	-28.94	2	1	1	17	196.358	3	↓ MOL2 SDF SMILES Flexibase

36874384

Analogs

33496144
22143108
27767755

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)	4.12	7.93	-31	2	1	1	17	196.358	3	↓ MOL2 SDF SMILES Flexibase

36874385

Analogs

33496144
22143108
27767755

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)	4.12	7.61	-32.49	2	1	1	17	196.358	3	↓ MOL2 SDF SMILES Flexibase

36874386

Analogs

33496144
22143108
27767755

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)	4.12	7.4	-32.41	2	1	1	17	196.358	3	↓ MOL2 SDF SMILES Flexibase

37079718

Analogs

42555245
42555249
42555616
42555619
42555622

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	5.87	-108.54	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4	-40.86	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37079719

Analogs

22220157
32553274
32553275

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	5.52	-111.09	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	3.93	-40.96	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37079721

Analogs

19807842
32497033
19365717

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)	2.96	7.44	-114.03	4	2	2	32	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	5.88	-40.36	3	2	1	31	253.454	5	↓ MOL2 SDF SMILES Flexibase

37079723

Analogs

19807842
32497033
19365717

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)	2.32	6.62	-111.87	4	2	2	32	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	4.92	-39.89	3	2	1	31	225.4	5	↓ MOL2 SDF SMILES Flexibase

37079727

Analogs

38986345
39001867
19365717

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)	1.86	5.36	-109.43	4	2	2	32	198.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	3.88	-38.68	3	2	1	31	197.346	4	↓ MOL2 SDF SMILES Flexibase

37079739

Analogs

19807842
32497033
19365717

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)	3.30	7.9	-114.43	4	2	2	32	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.14	-41.16	3	2	1	31	267.481	6	↓ MOL2 SDF SMILES Flexibase

37079740

Analogs

32497120

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)	2.52	6.88	-111.62	4	2	2	32	240.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	4.87	-39.03	3	2	1	31	239.427	4	↓ MOL2 SDF SMILES Flexibase

37079741

Analogs

32497120

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)	2.52	7.22	-25.79	4	2	0	32	240.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	6.87	-44.57	3	2	1	31	239.427	4	↓ MOL2 SDF SMILES Flexibase

37079742

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)	1.64	6.05	-110.55	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	4.39	-39.53	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37079748

Analogs

32497120

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)	1.87	5.94	-111.35	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	4.29	-39.46	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37079749

Analogs

32497120

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)	1.87	6.17	-111.47	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	4.63	-42.81	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37079829

Analogs

21011855
23067002

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)	1.35	5.96	-111.3	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	5.7	-28.08	3	2	1	30	197.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	4.02	-37.69	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37079830

Analogs

21011855
23067002

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)	1.35	5.49	-109.71	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	5.16	-27.29	3	2	1	30	197.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	3.83	-37.76	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37079837

Analogs

21011855
23067002

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)	3.02	7.85	-115.81	4	2	2	32	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.58	-28.92	3	2	1	30	253.454	5	↓ MOL2 SDF SMILES Flexibase

37079838

Analogs

21011855
23067002

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)	3.02	7.98	-112.48	4	2	2	32	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.76	-26.64	3	2	1	30	253.454	5	↓ MOL2 SDF SMILES Flexibase

37079839

Analogs

21011855
23067002

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)	3.02	7.51	-116.84	4	2	2	32	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.63	-27.95	3	2	1	30	253.454	5	↓ MOL2 SDF SMILES Flexibase

37079840

Analogs

21011855
23067002

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)	3.02	7.54	-110.92	4	2	2	32	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.21	-27.49	3	2	1	30	253.454	5	↓ MOL2 SDF SMILES Flexibase

37079880

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)	1.35	5.35	-109.34	4	2	2	32	184.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	3.41	-37.02	3	2	1	31	183.319	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	5.11	-27.66	3	2	1	30	183.319	3	↓ MOL2 SDF SMILES Flexibase

37079881

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)	1.35	5.09	-111.31	4	2	2	32	184.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	3.1	-38.16	3	2	1	31	183.319	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	4.79	-27.02	3	2	1	30	183.319	3	↓ MOL2 SDF SMILES Flexibase

37079952

Analogs

21011855
23067002

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	7.27	-113.03	4	2	2	32	240.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.99	-28.84	3	2	1	30	239.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.43	-37.2	3	2	1	31	239.427	4	↓ MOL2 SDF SMILES Flexibase

37079953

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	7.09	-109.7	4	2	2	32	240.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.82	-28.44	3	2	1	30	239.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.68	-42.91	3	2	1	31	239.427	4	↓ MOL2 SDF SMILES Flexibase

37079962

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)	2.04	6.61	-112.57	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.36	-28.3	3	2	1	30	211.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.67	-38.13	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37079963

Analogs

21011855
23067002

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)	2.04	6.42	-109.61	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.52	-25.95	3	2	1	30	211.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.91	-37.98	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37079964

Analogs

21011855
23067002

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)	2.04	6.47	-110.46	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.4	-27.15	3	2	1	30	211.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.52	-39.03	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37079965

Analogs

21011855
23067002

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)	2.04	6.09	-110.71	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	5.7	-25.92	3	2	1	30	211.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.01	-39.58	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37080806

Analogs

22220157
32553274
32553275

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)	1.73	4.97	-109.5	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	2.84	-40.03	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080807

Analogs

22220157
32553274
32553275

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)	1.73	5.19	-112.06	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.39	-40.17	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080808

Analogs

22220157
32553274
32553275

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)	1.73	4.65	-114.61	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	2.83	-40.41	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080809

Analogs

22220157
32553274
32553275

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)	1.73	5.36	-112.06	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	2.85	-38.64	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080811

Analogs

19807842
32497033
19365717

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)	2.59	6.81	-118.59	4	2	2	32	240.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	5.02	-41.71	3	2	1	31	239.427	4	↓ MOL2 SDF SMILES Flexibase

37080813

Analogs

19807842
32497033
19365717

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)	1.95	6.37	-111.72	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.9	-41.96	3	2	1	31	211.373	4	↓ MOL2 SDF SMILES Flexibase

37080817

Analogs

38986345
39001867
19365717

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	4.77	-113.52	4	2	2	32	184.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	3.07	-40.09	3	2	1	31	183.319	3	↓ MOL2 SDF SMILES Flexibase

37080829

Analogs

19807842
32497033
19365717

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)	2.92	7.3	-118.86	4	2	2	32	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.51	-41.79	3	2	1	31	253.454	5	↓ MOL2 SDF SMILES Flexibase

37080830

Analogs

32497120

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)	2.15	6.57	-27.55	4	2	0	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.64	-43.74	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37080831

Analogs

32497120

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)	2.15	6.21	-113.66	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	4.08	-41.93	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37080832

Analogs

32497120

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)	2.15	6.31	-112.37	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	4.2	-38.55	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37080833

Analogs

32497120

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)	2.15	6.54	-115.31	4	2	2	32	226.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.4	-46.18	3	2	1	31	225.4	3	↓ MOL2 SDF SMILES Flexibase

37080834

Analogs

19807842
32497033
19365717

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)	1.26	5.43	-111.82	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	3.51	-39.05	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080840

Analogs

32497120

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)	1.50	5.74	-113.18	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	4.12	-44.98	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080841

Analogs

32497120

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)	1.50	5.42	-112.01	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	3.5	-39.15	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080842

Analogs

32497120

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)	1.50	5.4	-115.67	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	3.61	-40.71	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080843

Analogs

32497120

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)	1.50	5.49	-109.27	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	4.1	-44.78	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37080927

Analogs

21011855
23067002

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)	0.98	5.5	-109.01	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	5.25	-29.04	3	2	1	30	183.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.44	-35.72	3	2	1	31	183.319	2	↓ MOL2 SDF SMILES Flexibase

37080928

Analogs

43968043
43968044
43968060
43968062
43968133

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)	0.98	5.42	-113.49	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	4.88	-29.16	3	2	1	30	183.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.49	-40.41	3	2	1	31	183.319	2	↓ MOL2 SDF SMILES Flexibase

37080929

Analogs

21011855
23067002

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)	0.98	5.07	-114.04	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	5.42	-27.7	3	2	1	30	183.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.1	-38.45	3	2	1	31	183.319	2	↓ MOL2 SDF SMILES Flexibase

37080930

Analogs

21011855
23067002

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)	0.98	4.78	-111.44	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	4.79	-27.39	3	2	1	30	183.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	2.79	-38.54	3	2	1	31	183.319	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 119777
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 = 119777 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=119777&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": "119777"        

    });
</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