ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	8500	0.34	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	2000	0.38	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)	2.10	3.17	-11.72	3	5	0	85	299.355	3	↓ MOL2 SDF SMILES Flexibase

13818043

Analogs

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Vendors

Otava (Virtual)
- 4540917

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.38	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	1000	0.40	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)	3.46	5.58	-32.8	1	4	0	62	338.841	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	5.13	-49.28	0	4	-1	61	337.833	3	↓ MOL2 SDF SMILES Flexibase

13817924

Analogs

525779

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6400	0.35	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	1400	0.39	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)	3.59	5.69	-32.81	1	4	0	62	383.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	5.24	-49.33	0	4	-1	61	382.284	3	↓ MOL2 SDF SMILES Flexibase

353084

Analogs

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Popular Name: DNC008181 DNC008181

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.37	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	3600	0.40	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)	2.61	3.9	-54.41	0	4	-1	61	289.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	4.39	-39.72	1	4	0	62	290.369	3	↓ MOL2 SDF SMILES Flexibase

6858682

Analogs

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Popular Name: DNC008180 DNC008180

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	2700	0.39	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	1300	0.41	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)	3.41	4.52	-48.17	0	4	-1	61	323.806	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	5.02	-35.31	1	4	0	62	324.814	3	↓ MOL2 SDF SMILES Flexibase

175212

Analogs

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Popular Name: DNC008183 DNC008183

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	3200	0.33	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)	2.57	6.35	-62.49	0	7	-1	107	328.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.84	-43.87	1	7	0	108	329.337	4	↓ MOL2 SDF SMILES Flexibase

13817975

Analogs

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Popular Name: DNC008177 DNC008177

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Vendors

Ambinter
- Amb21855854

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	800	0.41	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	600	0.41	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)	DL
Ref Reference (pH 7)	3.02	4.63	-16.38	1	4	0	59	296.351	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	5.16	-40.93	1	4	0	62	296.351	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	4.68	-55.84	0	4	-1	61	295.343	↓ MOL2 SDF SMILES Flexibase

2888883

Analogs

525779

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And 15 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.36	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	1100	0.42	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)	3.54	4.63	-48.31	0	4	-1	61	368.257	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	5.12	-35.31	1	4	0	62	369.265	3	↓ MOL2 SDF SMILES Flexibase

13818010

Analogs

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Vendors

Otava (Virtual)
- 4540935

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.30	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	900	0.35	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)	2.65	6.71	-35.99	1	7	0	108	343.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	6.26	-52.61	0	7	-1	107	342.356	4	↓ MOL2 SDF SMILES Flexibase

2568458

Analogs

7999131

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Popular Name: BAY 11-7082 BAY 11-7082

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And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	3000	0.55	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)	1.22	3.95	-10.24	0	3	0	58	207.254	2	↓ MOL2 SDF SMILES Flexibase

230033

Analogs

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Popular Name:

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.39	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	1000	0.42	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)	2.60	4.01	-55.62	0	4	-1	61	281.316	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	4.49	-40.78	1	4	0	62	282.324	0	↓ MOL2 SDF SMILES Flexibase

4618294

Analogs

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.35	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	1600	0.34	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)	3.00	6.42	-50.61	0	7	-1	107	342.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	6.91	-40.52	1	7	0	108	343.364	4	↓ MOL2 SDF SMILES Flexibase

13817997

Analogs

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Popular Name: DNC008175 DNC008175

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Vendors

Ambinter
- Amb21855804

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.40	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	1100	0.40	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)	DL
Ref Reference (pH 7)	3.25	4.53	-49.52	0	4	-1	61	315.761	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	5.01	-37.02	1	4	0	62	316.769	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	4.47	-13.95	1	4	0	59	316.769	↓ MOL2 SDF SMILES Flexibase

5681580

Analogs

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Popular Name: DNC008184 DNC008184

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6500	0.32	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	1500	0.35	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)	2.62	5.64	-44.1	0	7	-1	107	328.329	4	↓ MOL2 SDF SMILES Flexibase

614127

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKBA-1-E	NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.30	Binding ≤ 10μM
TF65-3-E	Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	2100	0.33	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)	3.00	7.02	-61.35	0	7	-1	107	342.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.51	-42.79	1	7	0	108	343.364	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = TF65-3-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 'TF65-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=TF65-3-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": "TF65-3-E",        
        "target.type": "B10"        

    });
</script>