ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	597	0.32	Binding ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	180	0.35	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)	3.68	8.14	-95.48	4	6	2	76	366.465	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	8.59	-158.33	5	6	3	77	367.473	6	↓ MOL2 SDF SMILES Flexibase

16957598

Analogs

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Popular Name: DNC011320 DNC011320

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Vendors

NCI Plated 2007
- 640559

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-3-E	Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	6500	0.20	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)	6.75	16.63	-20.12	0	7	0	94	492.56	7	↓ MOL2 SDF SMILES Flexibase

16957611

Analogs

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Popular Name: DNC011321 DNC011321

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Vendors

NCI Plated 2007
- 640566

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-3-E	Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	5300	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)	7.50	16.5	-14.51	0	4	0	48	482.008	6	↓ MOL2 SDF SMILES Flexibase

16957625

Analogs

16957596

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Popular Name: DNC011322 DNC011322

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Vendors

NCI Plated 2007
- 640583

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-3-E	Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	3200	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)	7.27	16.66	-14.58	0	4	0	48	461.59	6	↓ MOL2 SDF SMILES Flexibase

6575869

Analogs

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Popular Name: DNC011325 DNC011325

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Vendors

NCI Plated 2007
- 665126

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	9600	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)	7.56	16.08	-14.08	0	4	0	59	402.453	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.56	16.29	-38.1	1	4	1	60	403.461	4	↓ MOL2 SDF SMILES Flexibase

8616455

Analogs

4821853

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Popular Name: DNC011301 DNC011301

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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
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1800	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)	4.64	10.13	-11.09	1	2	0	29	270.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	10.45	-31.31	2	2	1	30	271.343	2	↓ MOL2 SDF SMILES Flexibase

1647054

Analogs

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Popular Name: DNC011328 DNC011328

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Vendors

NCI Plated 2007
- 677939

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2900	0.32	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)	5.22	-0.12	-25.62	1	3	0	33	307.356	0	↓ MOL2 SDF SMILES Flexibase

13282980

Analogs

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Popular Name: DNC011304 DNC011304

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Vendors

NCI Plated 2007
- 86715

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), 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)	5.58	11.04	-9.14	1	2	0	29	308.384	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.58	11.31	-28.77	2	2	1	30	309.392	1	↓ MOL2 SDF SMILES Flexibase

1654295

Analogs

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Popular Name: DNC011306 DNC011306

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Vendors

NCI Plated 2007
- 99495

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-2-E	Quinone Reductase 2 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5100	0.32	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)	6.78	1.61	-7.56	0	0	0	0	310.421	1	↓ MOL2 SDF SMILES Flexibase

1656970

Analogs

39295391

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Popular Name: DNC011298 DNC011298

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Vendors

NCI Plated 2007
- 99528

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-2-E	Quinone Reductase 1) (cluster #2 Of 3), Eukaryotic	Eukaryotes	1100	0.31	Binding ≤ 10μM
NQO2-2-E	Quinone Reductase 2 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6000	0.27	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)	8.28	1.14	-10.3	0	0	0	0	360.481	1	↓ MOL2 SDF SMILES Flexibase

4962613

Analogs

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Popular Name: DNC011299 DNC011299

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Vendors

NCI Plated 2007
- 106080

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.34	Binding ≤ 10μM
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	3900	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)	6.31	5.86	-7.65	3	4	0	65	304.349	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.31	6.64	-54.23	2	4	-1	68	303.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.31	6.63	-48.16	2	4	-1	68	303.341	4	↓ MOL2 SDF SMILES Flexibase

5518718

Analogs

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Popular Name: DNC011313 DNC011313

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Vendors

NCI Plated 2007
- 356819

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	1800	0.31	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)	4.42	-3.13	-43.08	5	7	1	121	345.386	5	↓ MOL2 SDF SMILES Flexibase

6578340

Analogs

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Popular Name: DNC011314 DNC011314

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Vendors

NCI Plated 2007
- 356820

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	1400	0.32	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)	4.78	-2.46	-41.57	5	5	1	96	343.41	5	↓ MOL2 SDF SMILES Flexibase

5519276

Analogs

33839075

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Popular Name: DNC011315 DNC011315

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Vendors

NCI Plated 2007
- 359466

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	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)	4.78	-3.01	-46.22	6	7	1	125	410.457	5	↓ MOL2 SDF SMILES Flexibase

1626277

Analogs

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Popular Name: DNC011317 DNC011317

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Vendors

NCI Plated 2007
- 640353

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-3-E	Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	3800	0.21	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)	7.88	2.77	-16.91	0	4	0	47	487.628	7	↓ MOL2 SDF SMILES Flexibase

16957594

Analogs

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Popular Name: DNC011318 DNC011318

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Vendors

NCI Plated 2007
- 640556

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-3-E	Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	6000	0.20	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)	6.78	16.66	-18.68	0	7	0	94	492.56	7	↓ MOL2 SDF SMILES Flexibase

16957596

Analogs

16957625

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Popular Name: DNC011319 DNC011319

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Vendors

NCI Plated 2007
- 640558

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-3-E	Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	5800	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)	6.82	15.99	-14.57	0	4	0	48	447.563	6	↓ MOL2 SDF SMILES Flexibase

1713901

Analogs

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Popular Name: DNC011302 DNC011302

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Vendors

NCI Plated 2007
- 78017

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2100	0.53	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)	-1.78	0.89	-28.21	1	2	1	20	197.261	0	↓ MOL2 SDF SMILES Flexibase

1713905

Analogs

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Popular Name: DNC011303 DNC011303

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Vendors

NCI Plated 2007
- 78021

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	5500	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)	-0.62	10.39	-32.07	0	2	1	9	247.321	0	↓ MOL2 SDF SMILES Flexibase

13491249

Analogs

34589727
34596901

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Vendors

Toronto Research Chemicals
- D449305

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
NQO2-3-E	Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	1190	0.46	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)	2.45	6.09	-9.42	1	3	0	38	245.322	4	↓ MOL2 SDF SMILES Flexibase

13491250

Analogs

34589727
34596901

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Vendors

American Custom Chemicals Corp.
- CHM0125332

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.70	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.70	Binding ≤ 10μM
NQO2-3-E	Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	467	0.49	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)	2.45	5.86	-12.4	1	3	0	38	245.322	4	↓ MOL2 SDF SMILES Flexibase

6787

Analogs

12353732

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Popular Name: Resveratrol Resveratrol

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Vendors

And 55 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AHR-1-E	Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	169	0.56	Binding ≤ 10μM
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	2210	0.47	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	950	0.50	Binding ≤ 10μM
CAH13-7-E	Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic	Eukaryotes	4090	0.44	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	830	0.50	Binding ≤ 10μM
CAH15-1-E	Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9360	0.41	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	2770	0.46	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	9090	0.42	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4470	0.44	Binding ≤ 10μM
CAH5A-8-E	Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic	Eukaryotes	4750	0.44	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	4640	0.44	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	8070	0.42	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	4350	0.44	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	810	0.50	Binding ≤ 10μM
ESR1-5-E	Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic	Eukaryotes	785	0.50	Binding ≤ 10μM
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	960	0.50	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	830	0.50	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	3490	0.45	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2840	0.46	Functional ≤ 10μM
Z102306-4-O	Aorta (cluster #4 Of 6), Other	Other	6918	0.42	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	5000	0.44	Functional ≤ 10μM
Z80224-12-O	MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other	Other	0	0.00	Functional ≤ 10μM
Z80418-1-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other	Other	4000	0.44	Functional ≤ 10μM
Z80492-2-O	SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	0	0.00	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	0	0.00	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)	2.99	0.79	-8.46	3	3	0	61	228.247	2	↓ MOL2 SDF SMILES Flexibase

2516056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC004133 DNC004133

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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)	2.65	4.5	-11.69	2	4	0	54	358.179	4	↓ MOL2 SDF SMILES Flexibase

1514066

Analogs

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), 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)	1.33	-0.61	-19.46	2	7	0	99	277.28	5	↓ MOL2 SDF SMILES Flexibase

13473194

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-270629
Sphinx Make-on-demand
- IN-2-0040

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	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)	2.72	6.17	-12.25	1	4	0	43	372.206	4	↓ MOL2 SDF SMILES Flexibase

13473195

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-300626

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1060	0.42	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	820	0.43	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.63	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)	1.33	4.32	-22.55	2	7	0	100	277.28	5	↓ MOL2 SDF SMILES Flexibase

13473198

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-270630
Sphinx Make-on-demand
- IN-2-0036

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MT3-1-E	Metallothionein-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1880	0.36	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	39	0.47	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	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	6.91	-19.59	1	7	0	89	417.203	5	↓ MOL2 SDF SMILES Flexibase

21169

Analogs

3825731
34629121

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Vendors

Toronto Research Chemicals
- D449310

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.59	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.59	Binding ≤ 10μM
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	561	0.49	Binding ≤ 10μM
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	686	0.48	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)	2.46	-0.59	-9.43	1	3	0	38	247.338	5	↓ MOL2 SDF SMILES Flexibase

3825731

Analogs

34629121
21169

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Vendors

American Custom Chemicals Corp.
- CCH0004464
Toronto Research Chemicals
- D449315
- D449310

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	686	0.48	Binding ≤ 10μM
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	3570	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)	2.46	-0.59	-9.41	1	3	0	38	247.338	5	↓ MOL2 SDF SMILES Flexibase

27211934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NSC-645809 NSC-645809

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	148	0.37	Binding ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	31	0.40	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	4	0.45	ADME/T ≤ 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	7.33	-99.64	4	6	2	76	352.438	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	6.03	-16.02	2	6	0	70	350.422	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	5.12	-38.36	3	6	1	75	351.43	5	↓ MOL2 SDF SMILES Flexibase

155677

Analogs

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And 24 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	3300	0.64	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)	2.35	1.13	-6.21	2	2	0	40	160.172	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	4.03	-47.06	0	2	-1	40	159.164	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.04	-48.4	0	2	-1	40	159.164	↓ MOL2 SDF SMILES Flexibase

488399

Analogs

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	42	0.57	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)	1.35	5.01	-17.29	2	6	0	91	247.254	4	↓ MOL2 SDF SMILES Flexibase

30430198

Analogs

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Vendors

Mcule Make-on-demand
- MCULE-2671700577

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-2-E	Quinone Reductase 2 (cluster #2 Of 4), Eukaryotic	Eukaryotes	28	0.62	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)	2.44	4.27	-13.58	1	3	0	46	249.335	4	↓ MOL2 SDF SMILES Flexibase

57060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Melatonin Melatonin

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And 57 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MT3-1-E	Metallothionein-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	65	0.59	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	65	0.59	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.63	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.63	Functional ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.63	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	0	0.00	Functional ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	0	0.00	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)	1.45	3.62	-14.46	2	4	0	54	232.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	3.72	-41.44	2	4	1	52	233.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	3.72	-41.43	2	4	1	52	233.291	4	↓ MOL2 SDF SMILES Flexibase

16957627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011323 DNC011323

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Vendors

NCI Plated 2007
- 640584

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-3-E	Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	4900	0.21	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)	8.10	16.96	-14.87	0	4	0	48	516.453	6	↓ MOL2 SDF SMILES Flexibase

1423886

Analogs

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	960	0.50	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4100	0.44	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)	2.37	1.93	-11.04	0	4	0	40	233.267	2	↓ MOL2 SDF SMILES Flexibase

2567732

Analogs

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MT3-1-E	Metallothionein-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	58	0.51	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.42	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.51	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)	1.10	2.54	-17.68	3	6	0	83	275.308	5	↓ MOL2 SDF SMILES Flexibase

1530862

Analogs

1530863

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And 51 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	7500	0.38	Binding ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	76	0.52	Functional ≤ 10μM
Z50136-2-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other	Other	9	0.59	Functional ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	8500	0.37	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	9650	0.37	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	2000	0.42	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	6900	0.38	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)	2.10	3.72	-45.19	4	4	1	62	260.361	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	4.21	-92.22	5	4	2	63	261.369	6	↓ MOL2 SDF SMILES Flexibase

1530863

Analogs

1530862

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And 51 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	7500	0.38	Binding ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	76	0.52	Functional ≤ 10μM
Z50136-2-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other	Other	9	0.59	Functional ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	8500	0.37	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	9650	0.37	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	2000	0.42	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	6900	0.38	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)	2.10	3.72	-45.2	4	4	1	62	260.361	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	4.21	-92.18	5	4	2	63	261.369	6	↓ MOL2 SDF SMILES Flexibase

13473197

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-270632
Sphinx Make-on-demand
- IN-2-0034

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.51	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	24	0.51	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	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)	2.54	5.24	-18.84	2	7	0	100	403.176	5	↓ MOL2 SDF SMILES Flexibase

13473199

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-270633
Sphinx Make-on-demand
- IN-2-0033

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	70	0.48	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)	2.54	5.94	-15.56	2	7	0	100	403.176	5	↓ MOL2 SDF SMILES Flexibase

13473200

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-270631
Sphinx Make-on-demand
- IN-2-0035

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6	0.52	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	7.6	-15.79	1	7	0	89	417.203	5	↓ MOL2 SDF SMILES Flexibase

1530860

Analogs

1530861
5850156
5850183
6424763
19144226

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	2512	0.36	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.34	Binding ≤ 10μM
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.45	Functional ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	400	0.41	Binding ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	77	0.45	Functional ≤ 10μM
Z100498-2-O	Hepatocytes (cluster #2 Of 2), Other	Other	1900	0.36	Functional ≤ 10μM
Z101682-1-O	BK Polyomavirus (cluster #1 Of 2), Other	Other	1700	0.37	Functional ≤ 10μM
Z102013-2-O	Plasmodium Malariae (cluster #2 Of 2), Other	Other	14	0.50	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	90	0.45	Functional ≤ 10μM
Z50136-2-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other	Other	167	0.43	Functional ≤ 10μM
Z50424-2-O	Cryptosporidium Parvum (cluster #2 Of 2), Other	Other	27	0.48	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	100	0.45	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	900	0.38	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	401	0.41	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	72	0.45	Functional ≤ 10μM
Z50474-1-O	Plasmodium Yoelii (cluster #1 Of 1), Other	Other	106	0.44	Functional ≤ 10μM
Z80136-1-O	FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	0	0.00	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	40	0.47	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	4000	0.34	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	9670	0.32	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other	Other	5100	0.34	ADME/T ≤ 10μM
Z80186-3-O	K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other	Other	32	0.48	ADME/T ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	64	0.46	ADME/T ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other	Other	8300	0.32	ADME/T ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other	Other	600	0.40	ADME/T ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	7700	0.33	ADME/T ≤ 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)	5.01	10.55	-81.59	3	3	2	31	321.896	8	↓ MOL2 SDF SMILES Flexibase

1530861

Analogs

5850156
5850183
6424763
19144226
19144231

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 64 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	2512	0.36	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.34	Binding ≤ 10μM
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.45	Functional ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	400	0.41	Binding ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	77	0.45	Functional ≤ 10μM
Z100498-2-O	Hepatocytes (cluster #2 Of 2), Other	Other	1900	0.36	Functional ≤ 10μM
Z101682-1-O	BK Polyomavirus (cluster #1 Of 2), Other	Other	1700	0.37	Functional ≤ 10μM
Z102013-2-O	Plasmodium Malariae (cluster #2 Of 2), Other	Other	14	0.50	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	90	0.45	Functional ≤ 10μM
Z50136-2-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other	Other	167	0.43	Functional ≤ 10μM
Z50424-2-O	Cryptosporidium Parvum (cluster #2 Of 2), Other	Other	27	0.48	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	100	0.45	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	900	0.38	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	401	0.41	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	72	0.45	Functional ≤ 10μM
Z50474-1-O	Plasmodium Yoelii (cluster #1 Of 1), Other	Other	106	0.44	Functional ≤ 10μM
Z80136-1-O	FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	0	0.00	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	40	0.47	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	4000	0.34	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	9670	0.32	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other	Other	5100	0.34	ADME/T ≤ 10μM
Z80186-3-O	K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other	Other	32	0.48	ADME/T ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	64	0.46	ADME/T ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other	Other	8300	0.32	ADME/T ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other	Other	600	0.40	ADME/T ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	7700	0.33	ADME/T ≤ 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)	5.01	10.55	-81.48	3	3	2	31	321.896	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = NQO2_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'NQO2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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Embed Link to Results

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