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

53486706

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)	2.07	4.47	-37.08	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	6.27	-117.73	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

53486708

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)	2.07	4.4	-37.02	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	6.26	-117.77	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

53490930

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	4.25	-34.28	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.95	-112.72	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

53490931

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	4.23	-36.95	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.05	-114.32	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

53491078

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)	2.40	4.89	-36.69	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.58	-117.43	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

53491080

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)	2.40	4.95	-36.54	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.72	-113.89	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

53491138

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	5.3	-37.12	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	7.1	-119.13	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53491139

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	5.23	-36.92	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	7.09	-118.72	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53492059

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)	2.51	5.27	-38.1	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	6.85	-117.64	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

53492060

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)	2.51	5.28	-37.94	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	6.88	-117.6	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

53492221

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	4.85	-34.39	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.77	-105.71	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53492223

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	4.81	-37.62	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.62	-115.46	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53496674

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)	2.88	6.03	-38.57	2	3	1	29	255.426	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	7.59	-119.27	3	3	2	30	256.434	4	↓ MOL2 SDF SMILES Flexibase

53496675

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)	2.88	6.11	-38.23	2	3	1	29	255.426	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	7.61	-119.01	3	3	2	30	256.434	4	↓ MOL2 SDF SMILES Flexibase

53497509

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	5.86	-34.57	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	7.49	-106.52	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53497510

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	5.58	-37.87	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	7.4	-117.28	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53497511

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	5.59	-34.56	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	7.52	-106.71	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53497512

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	5.85	-38.11	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	7.37	-115.59	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53497901

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)	2.51	4.62	-36.51	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	6.31	-113.28	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

53497902

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)	2.51	4.65	-36.77	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	6.31	-106.29	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

54824143

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)	1.02	2.96	-45.23	2	4	1	53	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	2.05	-7.48	1	4	0	48	223.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	5.22	-121.19	3	4	2	54	225.336	4	↓ MOL2 SDF SMILES Flexibase

54824144

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)	1.02	2.85	-49.54	2	4	1	53	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.71	-7.19	1	4	0	48	223.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	5.11	-128.67	3	4	2	54	225.336	4	↓ MOL2 SDF SMILES Flexibase

54824145

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)	1.02	2.83	-50.3	2	4	1	53	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.62	-6.23	1	4	0	48	223.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	3.89	-39.76	2	4	1	49	224.328	4	↓ MOL2 SDF SMILES Flexibase

54824146

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)	1.02	2.97	-46.67	2	4	1	53	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.87	-8.24	1	4	0	48	223.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	5.25	-123.46	3	4	2	54	225.336	4	↓ MOL2 SDF SMILES Flexibase

54826803

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	4.09	-39.43	2	4	1	53	238.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	3.23	-6.54	1	4	0	48	237.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	5.92	-114.37	3	4	2	54	239.363	4	↓ MOL2 SDF SMILES Flexibase

54826805

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	4.29	-38.54	2	4	1	53	238.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	2.83	-6.57	1	4	0	48	237.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	6.08	-112.83	3	4	2	54	239.363	4	↓ MOL2 SDF SMILES Flexibase

54826806

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	4.09	-44.37	2	4	1	53	238.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	3.16	-6.2	1	4	0	48	237.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	4.85	-45.56	2	4	1	49	238.355	4	↓ MOL2 SDF SMILES Flexibase

54826807

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	3.94	-45.16	2	4	1	53	238.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	2.45	-6.89	1	4	0	48	237.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	5.8	-126.31	3	4	2	54	239.363	4	↓ MOL2 SDF SMILES Flexibase

41681538

Analogs

19953926
34717562

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	5.05	-39.74	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.01	-118.99	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

41681539

Analogs

19953926
34717562

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	5.04	-39.79	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.01	-118.97	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

37489999

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)	0.22	-1.43	-3.81	2	4	0	45	214.309	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	-0.24	-35.46	3	4	1	49	215.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	0.84	-33.83	3	4	1	46	215.317	4	↓ MOL2 SDF SMILES Flexibase

37490000

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)	0.22	-1.88	-4.36	2	4	0	45	214.309	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	-0.7	-40.22	3	4	1	49	215.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	0.38	-36.21	3	4	1	46	215.317	4	↓ MOL2 SDF SMILES Flexibase

37490001

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)	0.22	-1.92	-3.89	2	4	0	45	214.309	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	-0.7	-40.22	3	4	1	49	215.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	0.35	-35.45	3	4	1	46	215.317	4	↓ MOL2 SDF SMILES Flexibase

37490002

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)	0.22	-1.51	-3.71	2	4	0	45	214.309	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	-0.37	-36.23	3	4	1	49	215.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	0.75	-34.61	3	4	1	46	215.317	4	↓ MOL2 SDF SMILES Flexibase

37596890

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	4.86	-31.59	1	5	0	57	256.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.05	7.13	-89.7	2	5	1	58	257.354	6	↓ MOL2 SDF SMILES Flexibase

42428289

Analogs

71377314

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)	0.42	-0.81	-46.83	3	4	1	43	242.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	1.82	-120.77	4	4	2	45	243.395	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	2.41	-100.73	4	4	2	45	243.395	6	↓ MOL2 SDF SMILES Flexibase

42451993

Analogs

52570797
52570798
52570799
52570800
52570807

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)	2.60	4.93	-39.8	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	6.76	-116.29	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

42451995

Analogs

52570797
52570798
52570799
52570800
52570807

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)	2.60	4.67	-39.83	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	6.83	-116.83	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

42451997

Analogs

52570797
52570798
52570799
52570800
52570807

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)	2.60	4.65	-39.81	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	6.81	-116.89	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

42451999

Analogs

52570797
52570798
52570799
52570800
52570807

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)	2.60	4.95	-39.77	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	6.79	-116.24	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

42463149

Analogs

52546041
52546042
52546043
52546044
52546047

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	3.63	-39.31	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	5.74	-113.22	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66565
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 = 66565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66565&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": "66565"        

    });
</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