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

42443483

Analogs

42443570
42443604
48896038
48896041
54557084

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)	2.80	6.92	-48.04	3	2	1	31	271.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	8.02	-124.71	4	2	2	32	272.502	4	↓ MOL2 SDF SMILES Flexibase

42443554

Analogs

42443556
42443558
42443560
42443572
42443574

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	5.79	-47.09	3	2	1	31	243.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	6.6	-123.18	4	2	2	32	244.448	2	↓ MOL2 SDF SMILES Flexibase

42443556

Analogs

42443558
42443560
42443572
42443574
42443576

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	5.28	-45.88	3	2	1	31	243.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	6.3	-124.34	4	2	2	32	244.448	2	↓ MOL2 SDF SMILES Flexibase

42443558

Analogs

42443560
42443572
42443574
42443576
42443578

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	4.79	-46.63	3	2	1	31	243.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	6.19	-126.9	4	2	2	32	244.448	2	↓ MOL2 SDF SMILES Flexibase

42443560

Analogs

42443572
42443574
42443576
42443578
71123682

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	5.52	-48.03	3	2	1	31	243.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	6.61	-123.45	4	2	2	32	244.448	2	↓ MOL2 SDF SMILES Flexibase

42443570

Analogs

42443604
48896038
48896041
54557084
79655698

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.55	4.75	-46.47	3	2	1	31	243.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.2	-126.63	4	2	2	32	244.448	2	↓ MOL2 SDF SMILES Flexibase

42443572

Analogs

42443574
42443576
42443578
71123682
42443554

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	7.6	-50.27	3	2	1	31	271.494	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.54	-71.68	4	2	0	32	272.502	2	↓ MOL2 SDF SMILES Flexibase

42443574

Analogs

42443576
42443578
71123682
42443554
42443556

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	5.47	-47.07	3	2	1	31	271.494	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	6.93	-129.4	4	2	2	32	272.502	2	↓ MOL2 SDF SMILES Flexibase

42443576

Analogs

42443578
71123682
42443554
42443556
42443558

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	5.69	-46.61	3	2	1	31	271.494	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	6.95	-128.87	4	2	2	32	272.502	2	↓ MOL2 SDF SMILES Flexibase

42443578

Analogs

71123682
42443554
42443556
42443558
42443560

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	7.53	-45.52	3	2	1	31	271.494	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.49	-87.64	4	2	0	32	272.502	2	↓ MOL2 SDF SMILES Flexibase

42443596

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)	1.78	4.19	-45.89	3	2	1	31	229.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.59	-124.71	4	2	2	32	230.421	2	↓ MOL2 SDF SMILES Flexibase

42443604

Analogs

48896038
48896041
54557084
79655698
42443483

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)	2.24	6.17	-48	3	2	1	31	257.467	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	7.26	-124.22	4	2	2	32	258.475	3	↓ MOL2 SDF SMILES Flexibase

42443610

Analogs

42443612
42443614
42443616
71161782
71161783

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)	2.02	4.73	-45.11	3	2	1	31	243.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.86	-120.89	4	2	2	32	244.448	2	↓ MOL2 SDF SMILES Flexibase

42443612

Analogs

42443614
42443616
71161782
71161783
71161784

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)	2.02	4.75	-45.83	3	2	1	31	243.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	6.19	-119.41	4	2	2	32	244.448	2	↓ MOL2 SDF SMILES Flexibase

42443614

Analogs

42443616
71161782
71161783
71161784
42443517

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)	2.02	4.71	-46.12	3	2	1	31	243.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.8	-124.06	4	2	2	32	244.448	2	↓ MOL2 SDF SMILES Flexibase

42443616

Analogs

71161782
71161783
71161784
42443517
42443519

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)	2.02	4.85	-46.02	3	2	1	31	243.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.89	-121.67	4	2	2	32	244.448	2	↓ MOL2 SDF SMILES Flexibase

42443920

Analogs

42443922
42443924
42443926
42443928
42443930

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)	2.56	8.67	-41.31	1	2	1	28	239.408	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.4	-7.07	0	2	0	27	238.4	1	↓ MOL2 SDF SMILES Flexibase

42443922

Analogs

42443924
42443926
42443928
42443930
42443932

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)	2.56	8.49	-42.24	1	2	1	28	239.408	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.78	-7.7	0	2	0	27	238.4	1	↓ MOL2 SDF SMILES Flexibase

42443924

Analogs

42443926
42443928
42443930
42443932
42443934

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)	2.56	8.78	-37.63	1	2	1	28	239.408	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.01	-5.68	0	2	0	27	238.4	1	↓ MOL2 SDF SMILES Flexibase

42443926

Analogs

42443928
42443930
42443932
42443934
42443936

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)	2.56	8.46	-39.26	1	2	1	28	239.408	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.85	-6.42	0	2	0	27	238.4	1	↓ MOL2 SDF SMILES Flexibase

42443928

Analogs

42443930
42443932
42443934
42443936
42443938

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	9.39	-44.32	1	2	1	28	253.435	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.67	-8.04	0	2	0	27	252.427	2	↓ MOL2 SDF SMILES Flexibase

42443930

Analogs

42443932
42443934
42443936
42443938
42443940

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	9.06	-40.72	1	2	1	28	253.435	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.77	-6.62	0	2	0	27	252.427	2	↓ MOL2 SDF SMILES Flexibase

42443932

Analogs

42443934
42443936
42443938
42443940
42443942

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	9.42	-38.3	1	2	1	28	253.435	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.66	-5.74	0	2	0	27	252.427	2	↓ MOL2 SDF SMILES Flexibase

42443934

Analogs

42443936
42443938
42443940
42443942
42443920

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	9.47	-46.1	1	2	1	28	253.435	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.61	-5.79	0	2	0	27	252.427	2	↓ MOL2 SDF SMILES Flexibase

42443936

Analogs

42443938
42443940
42443942
42443920
42443922

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)	3.81	10.14	-44.59	1	2	1	28	267.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.42	-8.06	0	2	0	27	266.454	3	↓ MOL2 SDF SMILES Flexibase

42443938

Analogs

42443920
42443922
42443924
42443926
42443928

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)	3.81	9.82	-41.02	1	2	1	28	267.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.53	-6.6	0	2	0	27	266.454	3	↓ MOL2 SDF SMILES Flexibase

42443940

Analogs

42443920
42443922
42443924
42443926
42443928

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)	3.81	10.1	-40.59	1	2	1	28	267.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.48	-6.42	0	2	0	27	266.454	3	↓ MOL2 SDF SMILES Flexibase

42443942

Analogs

42443920
42443922
42443924
42443926
42443928

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)	3.81	10.29	-46.24	1	2	1	28	267.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	9.1	-5.61	0	2	0	27	266.454	3	↓ MOL2 SDF SMILES Flexibase

42444426

Analogs

42444428
42444430
42444432

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	5.04	-30.84	2	2	1	25	216.37	1	↓ MOL2 SDF SMILES Flexibase

42444428

Analogs

42444430
42444432
42444426

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	4.64	-30.82	2	2	1	25	216.37	1	↓ MOL2 SDF SMILES Flexibase

42444430

Analogs

42444432
42444426
42444428

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	4.66	-30.92	2	2	1	25	216.37	1	↓ MOL2 SDF SMILES Flexibase

42444432

Analogs

42444426
42444428
42444430

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	5.04	-31.79	2	2	1	25	216.37	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 618536
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 = 618536 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=618536&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": "618536"        

    });
</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