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)	2.93	-0.73	-10.43	0	2	0	26	220.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	-0.58	-36.33	1	2	1	27	221.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	-0.46	-85.7	2	2	2	28	222.338	3	↓ MOL2 SDF SMILES Flexibase

4411063

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NCI Plated 2007
- 7387

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	25	0.59	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)	2.75	-5.88	-23.27	2	4	0	74	282.342	3	↓ MOL2 SDF SMILES Flexibase

1587752

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	12	0.62	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)	4.58	-2.59	-3.55	4	2	0	52	317.266	3	↓ MOL2 SDF SMILES Flexibase

1579488

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NCI Plated 2007
- 342015

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	9	0.51	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)	3.05	-3.54	-126.62	0	6	-2	114	336.346	5	↓ MOL2 SDF SMILES Flexibase

4800520

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4800521

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	11	0.62	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)	4.18	-2.47	-30.04	0	2	0	34	278.398	3	↓ MOL2 SDF SMILES Flexibase

4800521

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17259723
4800520

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	11	0.62	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)	4.18	-2.33	-25.18	0	2	0	34	278.398	3	↓ MOL2 SDF SMILES Flexibase

17259723

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4800521

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	11	0.62	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)	4.18	6.23	-11.74	0	2	0	34	278.398	3	↓ MOL2 SDF SMILES Flexibase

1646879

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Aldrich CPR
- S690155|ALDRICH

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	31	0.26	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)	8.98	16.15	-12.85	2	4	0	65	556.712	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.98	16.93	-55.37	1	4	-1	68	555.704	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.98	14.87	-49.13	1	4	-1	68	555.704	7	↓ MOL2 SDF SMILES Flexibase

158345

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	19	0.49	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)	3.97	3.68	-12.8	0	4	0	52	334.418	7	↓ MOL2 SDF SMILES Flexibase

4287898

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	9	0.70	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)	6.47	-0.07	-4.35	0	0	0	0	470.138	3	↓ MOL2 SDF SMILES Flexibase

1708377

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And 12 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	13	0.39	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)	5.97	5.85	-9.08	0	6	0	91	444.334	7	↓ MOL2 SDF SMILES Flexibase

399894

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	7	0.63	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)	4.18	-2.06	-10.46	0	2	0	34	278.398	3	↓ MOL2 SDF SMILES Flexibase

156081

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	13	0.69	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)	3.28	-2.71	-11.29	0	2	0	34	250.344	3	↓ MOL2 SDF SMILES Flexibase

1673413

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NCI Plated 2007
- 4492

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	4	0.53	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)	1.07	-10.01	-21.16	6	6	0	110	334.426	5	↓ MOL2 SDF SMILES Flexibase

1726758

Analogs

5933359

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NCI Plated 2007
- 142310

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	79	0.50	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)	0.31	-10.92	-15.23	4	6	0	120	312.372	3	↓ MOL2 SDF SMILES Flexibase

1568342

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NCI Plated 2007
- 306703

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	30	0.53	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)	3.77	-8.34	-8.32	0	4	0	68	440.134	3	↓ MOL2 SDF SMILES Flexibase

1670429

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NCI Plated 2007
- 38073

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	27	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)	8.33	2.83	-6.2	0	0	0	0	398.596	7	↓ MOL2 SDF SMILES Flexibase

17148919

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	28	0.33	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)	7.35	11.84	-11.95	2	4	0	65	456.592	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.35	12.61	-54.38	1	4	-1	68	455.584	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.35	10.37	-43.84	1	4	-1	68	455.584	7	↓ MOL2 SDF SMILES Flexibase

1734461

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	9	0.56	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)	3.19	-0.79	-11.82	0	8	0	117	310.316	5	↓ MOL2 SDF SMILES Flexibase

1606191

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	4	0.73	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)	5.21	2.14	-4.57	0	0	0	0	246.4	3	↓ MOL2 SDF SMILES Flexibase

1555356

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	23	0.59	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)	4.28	1.82	-9.36	0	2	0	34	274.366	5	↓ MOL2 SDF SMILES Flexibase

18059350

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	25	0.30	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)	7.67	17.41	-11.05	0	4	0	31	510.732	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.67	17	-35.79	1	4	1	33	511.74	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.67	17.07	-37.83	1	4	1	33	511.74	9	↓ MOL2 SDF SMILES Flexibase

4769612

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NCI Plated 2007
- 33438

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	19	0.60	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)	4.63	-3.41	-27.55	0	2	0	34	319.234	3	↓ MOL2 SDF SMILES Flexibase

1606192

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	12	0.50	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)	7.82	3.76	-3.02	0	0	0	0	330.562	5	↓ MOL2 SDF SMILES Flexibase

56827

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	30	0.66	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)	2.56	-2.65	-5.44	4	2	0	52	248.376	3	↓ MOL2 SDF SMILES Flexibase

1646851

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2586004

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	18	0.49	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)	5.53	1.09	-12.35	0	6	0	91	377.23	5	↓ MOL2 SDF SMILES Flexibase

17821619

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	33	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)	7.47	16.61	-9.05	0	2	0	25	424.594	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.47	15.5	-41.93	1	2	1	26	425.602	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.47	16.18	-36.55	1	2	1	26	425.602	7	↓ MOL2 SDF SMILES Flexibase

1568341

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NCI Plated 2007
- 306702

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	20	0.54	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)	3.51	-7.12	-8.52	0	4	0	68	351.232	3	↓ MOL2 SDF SMILES Flexibase

18037171

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	27	0.33	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)	8.31	17.96	-9.02	0	2	0	25	452.648	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.31	16.84	-41.67	1	2	1	26	453.656	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.31	17.62	-38.7	1	2	1	26	453.656	7	↓ MOL2 SDF SMILES Flexibase

3954156

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	73	0.42	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)	0.61	-3.51	-18.52	8	8	0	172	406.536	5	↓ MOL2 SDF SMILES Flexibase

1745667

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	124	0.48	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)	4.23	0.49	-103.58	0	4	-2	80	304.348	5	↓ MOL2 SDF SMILES Flexibase

43361943

Analogs

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Vendors

Aldrich CPR
- R239224|ALDRICH

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	9	0.43	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)	4.10	11.39	-12.31	0	12	0	183	398.334	7	↓ MOL2 SDF SMILES Flexibase

1646872

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Aldrich CPR
- S622079|ALDRICH

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	14	0.31	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)	7.09	2.67	-11.48	0	8	0	125	516.556	9	↓ MOL2 SDF SMILES Flexibase

1737035

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NCI Plated 2007
- 202618

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	7	0.63	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)	6.97	0.93	-1.81	0	0	0	0	356.126	3	↓ MOL2 SDF SMILES Flexibase

16958797

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	17	0.32	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)	8.68	18.79	-10.89	0	2	0	25	476.67	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.68	19	-41.28	1	2	1	26	477.678	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.68	18.97	-40.86	1	2	1	26	477.678	9	↓ MOL2 SDF SMILES Flexibase

1664624

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And 30 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	5	0.73	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)	5.76	1.16	-2.37	0	0	0	0	287.236	3	↓ MOL2 SDF SMILES Flexibase

1867028

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And 28 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	12	0.69	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)	4.53	1.68	-4.34	0	0	0	0	246.4	5	↓ MOL2 SDF SMILES Flexibase

1670427

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Vendors

Chembo Pharma
- KB-300078

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	1	0.53	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)	3.97	-1.34	-20.31	2	4	0	58	401.34	7	↓ MOL2 SDF SMILES Flexibase

1587757

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And 11 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	3	0.75	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)	6.02	-0.07	-2.33	0	0	0	0	376.138	3	↓ MOL2 SDF SMILES Flexibase

1555351

Analogs

158346

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And 27 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	13	0.55	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)	4.23	1.5	-15.18	0	6	0	91	308.34	5	↓ MOL2 SDF SMILES Flexibase

1091783

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And 23 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	4	0.73	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)	5.30	2.1	-3.97	0	0	0	0	246.4	3	↓ MOL2 SDF SMILES Flexibase

1587751

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NCI Plated 2007
- 982

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	14	0.61	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)	6.97	0.93	-3.38	0	0	0	0	356.126	3	↓ MOL2 SDF SMILES Flexibase

18169531

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	23	0.33	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)	8.60	17.65	-8.78	0	2	0	25	493.484	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.60	17.22	-42.1	1	2	1	26	494.492	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.60	17.31	-43.93	1	2	1	26	494.492	7	↓ MOL2 SDF SMILES Flexibase

4015715

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And 40 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	5	0.73	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)	3.27	5.87	-5.1	4	2	0	52	248.376	3	↓ MOL2 SDF SMILES Flexibase

6535976

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NCI Plated 2007
- 372003

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	81	0.50	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)	3.72	-2.31	-6.95	2	6	0	82	306.372	7	↓ MOL2 SDF SMILES Flexibase

1646858

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	35	0.37	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)	1.92	-4.58	-24.47	0	10	0	159	464.524	7	↓ MOL2 SDF SMILES Flexibase

18185774

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Popular Name: Luteolin Luteolin

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And 49 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FABI-1-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #1 Of 2), Bacterial	Bacteria	7050	0.34	Binding ≤ 10μM
NANH-1-B	Sialidase (cluster #1 Of 1), Bacterial	Bacteria	4300	0.36	Binding ≤ 10μM
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1660	0.39	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8900	0.34	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	9570	0.33	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	4900	0.35	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.35	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.35	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.35	Binding ≤ 10μM
CD38-1-E	Lymphocyte Differentiation Antigen CD38 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8200	0.34	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6200	0.35	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	800	0.41	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	800	0.41	Binding ≤ 10μM
LGUL-2-E	Glyoxalase I (cluster #2 Of 2), Eukaryotic	Eukaryotes	7700	0.34	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3200	0.37	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	850	0.40	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.38	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.41	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.35	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.41	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1900	0.38	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	1450	0.39	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	890	0.40	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3370	0.36	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	56	0.48	ADME/T ≤ 10μM
Z104294-2-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other	Other	3800	0.36	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	9600	0.33	Functional ≤ 10μM
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	10000	0.33	Functional ≤ 10μM
Z50652-3-O	Influenza A Virus (cluster #3 Of 4), Other	Other	6820	0.34	Functional ≤ 10μM
Z80150-2-O	H9c2 (Cardiomyoblast Cells) (cluster #2 Of 2), Other	Other	5530	0.35	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	7500	0.34	Functional ≤ 10μM
Z80420-1-O	RBL-2H3 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other	Other	5800	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)	1.97	-0.94	-14.61	4	6	0	111	286.239	1	↓ MOL2 SDF SMILES Flexibase

26181

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-5-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #5 Of 6), Viral	Viruses	4300	0.38	Binding ≤ 10μM
Q7ZJM1-3-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #3 Of 6), Viral	Viruses	5100	0.37	Binding ≤ 10μM
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	4300	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)	2.29	-5.02	-111.73	2	4	-2	58	302.38	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50607-4-O
target.type = F10
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 'Z50607-4-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50607-4-O&target.type=F10&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": "Z50607-4-O",        
        "target.type": "F10"        

    });
</script>