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

55018453

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)	0.77	8.18	-33.66	2	3	1	40	256.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	5.69	-6.85	1	3	0	39	255.365	4	↓ MOL2 SDF SMILES Flexibase

55018454

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)	0.77	8.42	-36.74	2	3	1	40	256.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	5.93	-6.98	1	3	0	39	255.365	4	↓ MOL2 SDF SMILES Flexibase

55018457

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)	0.77	7.87	-34.7	2	3	1	40	256.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	5.35	-5.57	1	3	0	39	255.365	4	↓ MOL2 SDF SMILES Flexibase

55018459

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)	0.77	7.57	-33.59	2	3	1	40	256.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	5.06	-5.13	1	3	0	39	255.365	4	↓ MOL2 SDF SMILES Flexibase

41650710

Analogs

22936387
22936390
20967876

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)	2.99	8.56	-33.21	2	3	1	26	350.28	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	7.04	-37.47	2	3	1	29	350.28	5	↓ MOL2 SDF SMILES Flexibase

41650716

Analogs

22936387
22936390
20967876

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)	2.99	7.93	-32.8	2	3	1	26	350.28	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	6.62	-38.28	2	3	1	29	350.28	5	↓ MOL2 SDF SMILES Flexibase

41650718

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)	4.14	8.94	-34.45	2	2	1	16	389.155	3	↓ MOL2 SDF SMILES Flexibase

41650724

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)	4.14	9.2	-34.99	2	2	1	16	389.155	3	↓ MOL2 SDF SMILES Flexibase

41650729

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)	4.14	8.45	-34.11	2	2	1	16	389.155	3	↓ MOL2 SDF SMILES Flexibase

41650733

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)	4.14	8.46	-35.07	2	2	1	16	389.155	3	↓ MOL2 SDF SMILES Flexibase

37321950

Analogs

44686119
44686121
44686123
44686125

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	2.78	-42.81	4	5	1	77	310.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	1.08	-51.46	4	5	1	80	310.443	4	↓ MOL2 SDF SMILES Flexibase

37321951

Analogs

44686119
44686121
44686123
44686125

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	2.94	-42.8	4	5	1	77	310.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	1.13	-50.69	4	5	1	80	310.443	4	↓ MOL2 SDF SMILES Flexibase

37321952

Analogs

44686119
44686121
44686123
44686125

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	2.32	-42.45	4	5	1	77	310.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	0.72	-52.25	4	5	1	80	310.443	4	↓ MOL2 SDF SMILES Flexibase

37321953

Analogs

44686119
44686121
44686123
44686125

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	2.18	-42.85	4	5	1	77	310.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	0.69	-51.16	4	5	1	80	310.443	4	↓ MOL2 SDF SMILES Flexibase

37321954

Analogs

44686126
44686129
44686131
44686133
45654815

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	2.76	-42.64	4	5	1	77	310.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	1.06	-50.3	4	5	1	80	310.443	4	↓ MOL2 SDF SMILES Flexibase

37321955

Analogs

44686126
44686129
44686131
44686133
45654815

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	2.92	-42.32	4	5	1	77	310.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	1.11	-49.46	4	5	1	80	310.443	4	↓ MOL2 SDF SMILES Flexibase

37321956

Analogs

44686126
44686129
44686131
44686133
45654815

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	2.3	-42.2	4	5	1	77	310.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	0.7	-51.07	4	5	1	80	310.443	4	↓ MOL2 SDF SMILES Flexibase

37321957

Analogs

44686126
44686129
44686131
44686133
45654815

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	2.17	-42.5	4	5	1	77	310.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	0.67	-49.9	4	5	1	80	310.443	4	↓ MOL2 SDF SMILES Flexibase

37321958

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)	1.88	5.59	-49.95	2	4	1	53	272.372	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	8.07	-119.51	3	4	2	54	273.38	5	↓ MOL2 SDF SMILES Flexibase

37321959

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)	1.88	5.17	-50.65	2	4	1	53	272.372	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	7.67	-120.19	3	4	2	54	273.38	5	↓ MOL2 SDF SMILES Flexibase

37321960

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)	1.83	5.66	-41.18	2	4	1	53	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	4.68	-7.93	1	4	0	48	271.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	7.17	-35.18	2	4	1	49	272.372	5	↓ MOL2 SDF SMILES Flexibase

37321961

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)	1.83	5.23	-42.27	2	4	1	53	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	4.03	-7.86	1	4	0	48	271.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	6.54	-34.32	2	4	1	49	272.372	5	↓ MOL2 SDF SMILES Flexibase

37321962

Analogs

44686145
44686148
44686150

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	6.13	-46.95	2	4	1	53	286.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	8.61	-114.19	3	4	2	54	287.407	5	↓ MOL2 SDF SMILES Flexibase

37321963

Analogs

44686145
44686148
44686150

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	6.17	-46.81	2	4	1	53	286.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	8.66	-116.38	3	4	2	54	287.407	5	↓ MOL2 SDF SMILES Flexibase

37321964

Analogs

44686145
44686148
44686150

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	5.78	-47.32	2	4	1	53	286.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	8.28	-117.63	3	4	2	54	287.407	5	↓ MOL2 SDF SMILES Flexibase

37321965

Analogs

44686145
44686148
44686150

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	5.73	-47.04	2	4	1	53	286.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	8.25	-115.89	3	4	2	54	287.407	5	↓ MOL2 SDF SMILES Flexibase

37321966

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)	1.85	5.59	-46.78	2	4	1	53	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.64	-8.53	1	4	0	48	271.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	7.13	-38.6	2	4	1	49	272.372	5	↓ MOL2 SDF SMILES Flexibase

37321967

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)	1.85	5.17	-47.04	2	4	1	53	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.99	-8.53	1	4	0	48	271.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	6.5	-38.46	2	4	1	49	272.372	5	↓ MOL2 SDF SMILES Flexibase

37321968

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)	2.83	6.47	-42.21	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	8.95	-111	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

37321969

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)	2.83	6.01	-42.73	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	8.52	-112.27	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

37321970

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	6.55	-34.21	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	9.03	-102.03	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

37321971

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	6.09	-35.08	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	8.59	-102.52	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

37321972

Analogs

44686168
44686170

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)	3.71	7.3	-36.9	2	3	1	29	354.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	6.32	-2.19	1	3	0	24	353.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	8.81	-32.38	2	3	1	26	354.312	6	↓ MOL2 SDF SMILES Flexibase

37321973

Analogs

44686168
44686170

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)	3.71	6.88	-37.68	2	3	1	29	354.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	5.67	-2.35	1	3	0	24	353.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	8.18	-31.95	2	3	1	26	354.312	6	↓ MOL2 SDF SMILES Flexibase

37321974

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)	2.42	6.92	-36.84	2	4	1	35	356.284	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	5.37	-40.59	2	4	1	38	356.284	5	↓ MOL2 SDF SMILES Flexibase

37321975

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)	2.42	6.28	-36.61	2	4	1	35	356.284	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	4.95	-40.59	2	4	1	38	356.284	5	↓ MOL2 SDF SMILES Flexibase

37321980

Analogs

44686187
44686189

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	1.82	7.71	-31.37	2	4	1	43	275.372	5	↓ MOL2 SDF SMILES Flexibase

37321981

Analogs

44686187
44686189

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	1.82	7.03	-30.3	2	4	1	43	275.372	5	↓ MOL2 SDF SMILES Flexibase

37321982

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)	2.69	6.46	-34.75	2	3	1	29	273.4	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.94	-102.6	3	3	2	30	274.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	7.99	-31.85	2	3	1	26	273.4	6	↓ MOL2 SDF SMILES Flexibase

37321983

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)	2.69	6.05	-35.65	2	3	1	29	273.4	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.55	-103.31	3	3	2	30	274.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	7.35	-31.29	2	3	1	26	273.4	6	↓ MOL2 SDF SMILES Flexibase

37321984

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)	2.20	6.18	-34.12	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	8.67	-102.24	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

37321985

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)	2.20	5.84	-34.14	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	8.77	-104.19	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

37321986

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)	2.20	5.94	-35.22	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	8.45	-105.73	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

37321987

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)	2.20	5.84	-34.42	2	3	1	29	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	8.34	-103.11	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

37321988

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)	2.83	5.54	-45.71	2	3	1	29	326.258	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	7.1	-36.21	2	3	1	26	326.258	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	8.02	-114.85	3	3	2	30	327.266	4	↓ MOL2 SDF SMILES Flexibase

37321989

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)	2.83	5.12	-45.96	2	3	1	29	326.258	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	6.46	-36.02	2	3	1	26	326.258	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	7.63	-116.25	3	3	2	30	327.266	4	↓ MOL2 SDF SMILES Flexibase

37321992

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)	3.39	7.37	-36.2	2	3	1	26	362.238	5	↓ MOL2 SDF SMILES Flexibase

37321993

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)	3.39	6.73	-35.86	2	3	1	26	362.238	5	↓ MOL2 SDF SMILES Flexibase

37321994

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)	3.26	7.25	-36.24	2	3	1	26	317.787	5	↓ MOL2 SDF SMILES Flexibase

37321995

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)	3.26	6.63	-35.84	2	3	1	26	317.787	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 382492
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 = 382492 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=382492&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": "382492"        

    });
</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