ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

4102306

Analogs

29590257
29590259
29590262
29590263
38491911

Draw Identity 99% 90% 80% 70%

Popular Name: clorobiocin clorobiocin

Find On: PubMed — Wikipedia — Google

Vendors

NCI Diversity 3
- 227186

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.15	Binding ≤ 10μM
GYRB-1-B	DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial	Bacteria	73	0.20	Binding ≤ 10μM
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	4400	0.15	Functional ≤ 10μM

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)	5.73	10.32	-58.32	4	13	-1	193	696.129	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.73	9.77	-32.15	5	13	0	190	697.137	10	↓ MOL2 SDF SMILES Flexibase

38491911

Analogs

4102306
29590257
29590259
29590262
29590263

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Diversity 3
- 227186

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.15	Binding ≤ 10μM
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	4400	0.15	Functional ≤ 10μM

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)	5.73	10.87	-58.19	4	13	-1	193	696.129	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.73	10.38	-30.59	5	13	0	190	697.137	10	↓ MOL2 SDF SMILES Flexibase

38491913

Analogs

4102306
29590257
29590259
29590262
29590263

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Diversity 3
- 227186

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.15	Binding ≤ 10μM
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	4400	0.15	Functional ≤ 10μM

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)	5.73	10.74	-57.7	4	13	-1	193	696.129	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.73	10.2	-31.68	5	13	0	190	697.137	10	↓ MOL2 SDF SMILES Flexibase

38491915

Analogs

4102306
29590257
29590259
29590262
29590263

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Diversity 3
- 227186

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.15	Binding ≤ 10μM
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	4400	0.15	Functional ≤ 10μM

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)	5.73	10.44	-59.12	4	13	-1	193	696.129	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.73	9.94	-31.58	5	13	0	190	697.137	10	↓ MOL2 SDF SMILES Flexibase

1715674

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 127134

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.23	Binding ≤ 10μM

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)	4.93	-2.1	-77.27	2	5	-1	89	420.444	4	↓ MOL2 SDF SMILES Flexibase

29589888

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Diversity 3
- 127133

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.23	Binding ≤ 10μM

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)	4.71	11.65	-65.9	2	6	-1	102	433.443	4	↓ MOL2 SDF SMILES Flexibase

1719567

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Diversity 3
- 132232
NCI Plated 2007
- 132232

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5600	0.22	Binding ≤ 10μM

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)	6.05	15.15	-68.25	1	5	-1	74	433.487	5	↓ MOL2 SDF SMILES Flexibase

1694590

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 67690

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4600	0.24	Binding ≤ 10μM

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)	5.97	14.53	-63.04	1	4	-1	69	404.445	4	↓ MOL2 SDF SMILES Flexibase

1694592

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 67692

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.24	Binding ≤ 10μM

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)	5.36	0.61	-89	1	5	-1	86	418.428	4	↓ MOL2 SDF SMILES Flexibase

1717010

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 128594

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4200	0.24	Binding ≤ 10μM

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)	5.97	0.6	-70.23	1	4	-1	69	404.445	4	↓ MOL2 SDF SMILES Flexibase

1717012

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 128596

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.23	Binding ≤ 10μM

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)	5.95	0.87	-69.21	1	4	-1	69	404.445	4	↓ MOL2 SDF SMILES Flexibase

1717014

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 128598

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3800	0.24	Binding ≤ 10μM

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)	6.11	14.62	-61.15	1	4	-1	69	422.435	4	↓ MOL2 SDF SMILES Flexibase

1717024

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 128608

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.22	Binding ≤ 10μM

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)	7.55	1.18	-74.12	1	4	-1	69	466.516	4	↓ MOL2 SDF SMILES Flexibase

1719580

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 132249

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8T8E9-1-E	UDP-galactose 4-epimerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM

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)	7.28	0.29	-62.91	1	4	-1	69	473.335	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Q8T8E9-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Q8T8E9-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q8T8E9-1-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "Q8T8E9-1-E",        
        "target.type": "B10"        

    });
</script>