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

36978119

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)	2.05	1.17	-7.27	1	5	0	53	252.314	6	↓ MOL2 SDF SMILES Flexibase

37070387

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)	1.95	1.14	-5.72	1	4	0	43	208.261	3	↓ MOL2 SDF SMILES Flexibase

69855943

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)	2.53	1.73	-5.58	1	4	0	43	222.288	3	↓ MOL2 SDF SMILES Flexibase

69855948

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)	2.53	1.99	-5.44	1	4	0	43	222.288	3	↓ MOL2 SDF SMILES Flexibase

69855951

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)	2.53	1.99	-5.45	1	4	0	43	222.288	3	↓ MOL2 SDF SMILES Flexibase

69855954

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)	2.53	1.73	-5.58	1	4	0	43	222.288	3	↓ MOL2 SDF SMILES Flexibase

69856512

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)	3.19	4.88	-4.62	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	5.37	-31.46	2	3	1	35	221.324	4	↓ MOL2 SDF SMILES Flexibase

69856514

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)	3.19	5.14	-4.41	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	5.63	-31.66	2	3	1	35	221.324	4	↓ MOL2 SDF SMILES Flexibase

69856518

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)	3.19	5.14	-4.41	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	5.64	-31.67	2	3	1	35	221.324	4	↓ MOL2 SDF SMILES Flexibase

69856521

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)	3.19	4.88	-4.6	1	3	0	34	220.316	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	5.39	-31.49	2	3	1	35	221.324	4	↓ MOL2 SDF SMILES Flexibase

69856523

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)	3.08	4.34	-4.6	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	4.83	-31.71	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69856525

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)	3.08	4.97	-4.54	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	5.48	-32.35	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69856528

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)	3.08	4.98	-4.52	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	5.49	-32.37	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69856532

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)	3.08	4.39	-4.59	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	4.89	-31.7	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69856534

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)	2.58	3.67	-4.75	1	3	0	34	206.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	4.15	-31.93	2	3	1	35	207.297	2	↓ MOL2 SDF SMILES Flexibase

69856537

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)	2.58	3.68	-4.76	1	3	0	34	206.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	4.18	-31.86	2	3	1	35	207.297	2	↓ MOL2 SDF SMILES Flexibase

69856539

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)	2.63	4.11	-4.68	1	3	0	34	206.289	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	4.59	-31.56	2	3	1	35	207.297	3	↓ MOL2 SDF SMILES Flexibase

69856543

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)	2.63	4.37	-4.49	1	3	0	34	206.289	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	4.85	-31.63	2	3	1	35	207.297	3	↓ MOL2 SDF SMILES Flexibase

69856546

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)	2.63	4.37	-4.5	1	3	0	34	206.289	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	4.86	-31.6	2	3	1	35	207.297	3	↓ MOL2 SDF SMILES Flexibase

69856549

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)	2.63	4.11	-4.67	1	3	0	34	206.289	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	4.61	-31.54	2	3	1	35	207.297	3	↓ MOL2 SDF SMILES Flexibase

69856551

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)	2.13	3.29	-4.8	1	3	0	34	192.262	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	3.77	-31.62	2	3	1	35	193.27	2	↓ MOL2 SDF SMILES Flexibase

69856555

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)	2.13	3.53	-4.62	1	3	0	34	192.262	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	4.02	-31.7	2	3	1	35	193.27	2	↓ MOL2 SDF SMILES Flexibase

69856560

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)	2.13	3.53	-4.65	1	3	0	34	192.262	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	4.03	-31.71	2	3	1	35	193.27	2	↓ MOL2 SDF SMILES Flexibase

69856562

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)	2.13	3.29	-4.8	1	3	0	34	192.262	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	3.79	-31.62	2	3	1	35	193.27	2	↓ MOL2 SDF SMILES Flexibase

69856563

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)	2.87	4.64	-4.53	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.12	-31.53	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69856567

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)	2.87	4.96	-4.3	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.44	-31.53	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69856571

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)	2.87	4.88	-4.33	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.37	-31.72	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69856575

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)	2.87	4.7	-4.47	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.2	-31.45	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69862227

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)	3.38	4.2	-5.92	1	3	0	34	240.734	2	↓ MOL2 SDF SMILES Flexibase

69862231

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)	3.38	4.22	-5.95	1	3	0	34	240.734	2	↓ MOL2 SDF SMILES Flexibase

69862232

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)	3.43	4.64	-5.85	1	3	0	34	240.734	3	↓ MOL2 SDF SMILES Flexibase

69862235

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)	3.43	4.91	-5.9	1	3	0	34	240.734	3	↓ MOL2 SDF SMILES Flexibase

69862236

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)	3.43	4.92	-5.89	1	3	0	34	240.734	3	↓ MOL2 SDF SMILES Flexibase

69862241

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)	3.43	4.66	-5.83	1	3	0	34	240.734	3	↓ MOL2 SDF SMILES Flexibase

69862246

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	3.82	-6.02	1	3	0	34	226.707	2	↓ MOL2 SDF SMILES Flexibase

69862249

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	4.07	-6.05	1	3	0	34	226.707	2	↓ MOL2 SDF SMILES Flexibase

69862252

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	4.08	-6.05	1	3	0	34	226.707	2	↓ MOL2 SDF SMILES Flexibase

69862256

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	3.83	-6.01	1	3	0	34	226.707	2	↓ MOL2 SDF SMILES Flexibase

69862362

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)	2.31	1.92	-5.6	1	4	0	43	222.288	3	↓ MOL2 SDF SMILES Flexibase

69862365

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)	2.31	2.16	-5.42	1	4	0	43	222.288	3	↓ MOL2 SDF SMILES Flexibase

69862367

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)	2.31	2.17	-5.42	1	4	0	43	222.288	3	↓ MOL2 SDF SMILES Flexibase

69862369

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)	2.31	1.93	-5.63	1	4	0	43	222.288	3	↓ MOL2 SDF SMILES Flexibase

69891306

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)	2.95	4.4	-4.77	1	3	0	34	220.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	4.85	-31.28	2	3	1	35	221.324	2	↓ MOL2 SDF SMILES Flexibase

69891307

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)	2.95	4.4	-4.76	1	3	0	34	220.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	4.86	-31.27	2	3	1	35	221.324	2	↓ MOL2 SDF SMILES Flexibase

69891308

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)	3.01	4.85	-4.69	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	5.3	-30.9	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69891309

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)	3.01	5.14	-4.5	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	5.58	-31.06	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69891311

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)	3.01	5.14	-4.5	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	5.6	-31.05	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69891312

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)	3.01	4.86	-4.72	1	3	0	34	220.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	5.32	-30.92	2	3	1	35	221.324	3	↓ MOL2 SDF SMILES Flexibase

69891313

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)	2.50	4.02	-4.89	1	3	0	34	206.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.47	-31	2	3	1	35	207.297	2	↓ MOL2 SDF SMILES Flexibase

69891314

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)	2.50	4.3	-4.71	1	3	0	34	206.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.75	-31.13	2	3	1	35	207.297	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 129890
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 = 129890 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129890&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": "129890"        

    });
</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