ZINC 12

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)	4.09	8.07	-6.08	1	2	0	25	268.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	8.54	-32.3	2	2	1	26	269.393	3	↓ MOL2 SDF SMILES Flexibase

70090505

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)	4.09	8.06	-6.04	1	2	0	25	268.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	8.53	-32.25	2	2	1	26	269.393	3	↓ MOL2 SDF SMILES Flexibase

41203688

Analogs

41203691
36954028
36954029

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)	4.51	9.13	-5.86	1	2	0	25	282.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	9.59	-32.13	2	2	1	26	283.42	4	↓ MOL2 SDF SMILES Flexibase

41203691

Analogs

41203688
36954028
36954029

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)	4.51	9.13	-5.88	1	2	0	25	282.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	9.6	-32.23	2	2	1	26	283.42	4	↓ MOL2 SDF SMILES Flexibase

48970187

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)	3.21	8.2	-30.52	3	3	1	43	284.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.73	-5.68	2	3	0	42	283.4	4	↓ MOL2 SDF SMILES Flexibase

48971523

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)	3.64	7.88	-31.35	3	3	1	43	304.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.42	-5.79	2	3	0	42	303.818	3	↓ MOL2 SDF SMILES Flexibase

37277666

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)	4.46	8.98	-5.71	1	2	0	25	282.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	9.41	-32.59	2	2	1	26	283.42	4	↓ MOL2 SDF SMILES Flexibase

37277668

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)	4.46	8.76	-5.49	1	2	0	25	282.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	9.36	-32.77	2	2	1	26	283.42	4	↓ MOL2 SDF SMILES Flexibase

37277759

Analogs

38002539
38002540

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)	4.45	8.04	-5.84	1	2	0	25	333.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	8.51	-33.22	2	2	1	26	334.262	3	↓ MOL2 SDF SMILES Flexibase

37277761

Analogs

38002539
38002540

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)	4.45	8.05	-5.83	1	2	0	25	333.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	8.52	-33.2	2	2	1	26	334.262	3	↓ MOL2 SDF SMILES Flexibase

49529191

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)	3.65	6.25	-31.38	4	3	1	52	284.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	5.78	-6.34	3	3	0	51	283.4	4	↓ MOL2 SDF SMILES Flexibase

49529192

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)	3.65	6.78	-32.13	4	3	1	52	284.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	6.31	-6.33	3	3	0	51	283.4	4	↓ MOL2 SDF SMILES Flexibase

49542316

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)	4.21	7.57	-32.08	4	3	1	52	298.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	6.52	-6.25	3	3	0	51	297.427	5	↓ MOL2 SDF SMILES Flexibase

49542317

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)	4.21	7.58	-32.06	4	3	1	52	298.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.08	-6.18	3	3	0	51	297.427	5	↓ MOL2 SDF SMILES Flexibase

49555111

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)	3.90	7.34	-31.95	4	3	1	52	298.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	6.87	-6.19	3	3	0	51	297.427	4	↓ MOL2 SDF SMILES Flexibase

49555112

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)	3.90	7.27	-32.16	4	3	1	52	298.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	6.8	-6.15	3	3	0	51	297.427	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 188417
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 = 188417 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188417&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": "188417"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results