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

53376148

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)	0.84	4.57	-32.98	2	3	1	30	195.286	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	2.11	-3.11	1	3	0	28	194.278	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.48	-39.72	2	3	1	33	195.286	6	↓ MOL2 SDF SMILES Flexibase

53377301

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)	1.21	5.24	-31.95	2	3	1	30	209.313	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	2.82	-2.93	1	3	0	28	208.305	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	4.28	-40.18	2	3	1	33	209.313	7	↓ MOL2 SDF SMILES Flexibase

53378302

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)	1.72	5.98	-32.47	2	3	1	30	223.34	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	5.02	-40.53	2	3	1	33	223.34	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.34	-113.12	3	3	2	34	224.348	8	↓ MOL2 SDF SMILES Flexibase

53388371

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)	0.59	2.69	-36.67	3	3	1	42	181.259	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	1.4	-3.13	2	3	0	37	180.251	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	4.05	-115.35	4	3	2	46	182.267	6	↓ MOL2 SDF SMILES Flexibase

53390279

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)	1.76	4.8	-42.34	2	3	1	33	263.283	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	3.45	-4.31	1	3	0	28	262.275	8	↓ MOL2 SDF SMILES Flexibase

53427307

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)	2.28	6.75	-33.07	2	3	1	30	237.367	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	5.8	-40.59	2	3	1	33	237.367	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	8.11	-114.71	3	3	2	34	238.375	9	↓ MOL2 SDF SMILES Flexibase

53429249

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)	1.96	6.62	-32.12	2	3	1	30	237.367	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	7.77	-112.79	3	3	2	34	238.375	8	↓ MOL2 SDF SMILES Flexibase

53433706

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)	0.82	4.36	-31.67	2	4	1	39	239.339	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	2.38	-3.92	1	4	0	38	238.331	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	5.73	-110.76	3	4	2	43	240.347	9	↓ MOL2 SDF SMILES Flexibase

52346445

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)	2.17	6.94	-37.57	2	3	1	33	251.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	6.42	-2.52	1	3	0	28	250.386	7	↓ MOL2 SDF SMILES Flexibase

52346446

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)	2.17	6.47	-36.95	2	3	1	33	251.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	5.21	-2.28	1	3	0	28	250.386	7	↓ MOL2 SDF SMILES Flexibase

52346466

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)	1.39	5.54	-36.49	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	4.29	-2.51	1	3	0	28	222.332	6	↓ MOL2 SDF SMILES Flexibase

52346467

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)	1.39	5.39	-36.04	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	3.71	-3.3	1	3	0	28	222.332	6	↓ MOL2 SDF SMILES Flexibase

52346480

Analogs

42449782
42450062
42450064
42450076

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)	1.92	6.11	-32.13	2	3	1	33	237.367	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	4.85	-3.15	1	3	0	28	236.359	7	↓ MOL2 SDF SMILES Flexibase

52346481

Analogs

42449782
42450076

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)	1.92	5.76	-29.03	2	3	1	33	237.367	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.84	-2.39	1	3	0	28	236.359	7	↓ MOL2 SDF SMILES Flexibase

52545498

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	6.11	-37.55	2	3	1	33	237.367	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.8	-2.39	1	3	0	28	236.359	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	7.66	-113.1	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase

52545499

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	5.91	-33.83	2	3	1	33	237.367	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	5.78	-2.31	1	3	0	28	236.359	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	8.04	-112.68	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase

52545520

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)	1.17	4.63	-33.48	2	3	1	33	209.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.37	-2.67	1	3	0	28	208.305	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	6.48	-110.06	3	3	2	34	210.321	6	↓ MOL2 SDF SMILES Flexibase

52545521

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)	1.17	4.53	-34.23	2	3	1	33	209.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	2.86	-3.09	1	3	0	28	208.305	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	6.47	-111.15	3	3	2	34	210.321	6	↓ MOL2 SDF SMILES Flexibase

52545534

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)	1.70	5.22	-35.42	2	3	1	33	223.34	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	3.94	-2.51	1	3	0	28	222.332	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	6.93	-114.36	3	3	2	34	224.348	7	↓ MOL2 SDF SMILES Flexibase

52545535

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)	1.70	4.96	-34.92	2	3	1	33	223.34	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.12	-2.45	1	3	0	28	222.332	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	7.56	-112.09	3	3	2	34	224.348	7	↓ MOL2 SDF SMILES Flexibase

42448599

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)	0.84	3.52	-37.16	2	3	1	33	195.286	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	5.85	-111.35	3	3	2	34	196.294	6	↓ MOL2 SDF SMILES Flexibase

42449782

Analogs

52346480
52346481
42449322
42449320
42449216

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)	1.06	4.35	-38.32	2	3	1	33	209.313	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	6.7	-113.34	3	3	2	34	210.321	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 53740
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 = 53740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=53740&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": "53740"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results