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)	3.01	8.78	-67.04	1	5	-1	82	391.23	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	7.89	-32.19	2	5	0	86	392.238	5	↓ MOL2 SDF SMILES Flexibase

33817916

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	540	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	540	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)	2.37	8.4	-78.36	2	6	-1	105	404.229	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	7.51	-39.61	3	6	0	108	405.237	5	↓ MOL2 SDF SMILES Flexibase

33817917

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	330	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	330	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)	4.38	12.59	-67.99	0	4	-1	62	389.258	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	11.51	-45.79	1	4	0	65	390.266	4	↓ MOL2 SDF SMILES Flexibase

33817919

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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)	3.15	11.92	-111.81	0	6	-2	102	418.232	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	11.02	-64.51	1	6	-1	105	419.24	6	↓ MOL2 SDF SMILES Flexibase

33817922

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	2040	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	2040	0.28	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)	2.64	8.91	-69.99	2	6	-1	105	418.256	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.02	-35.98	3	6	0	108	419.264	6	↓ MOL2 SDF SMILES Flexibase

33817934

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	470	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	470	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)	3.28	9.54	-70.91	1	5	-1	82	405.257	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	8.65	-34.27	2	5	0	86	406.265	6	↓ MOL2 SDF SMILES Flexibase

33817937

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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)	2.88	11.43	-117.09	0	6	-2	102	404.205	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	10.54	-62.92	1	6	-1	105	405.213	5	↓ MOL2 SDF SMILES Flexibase

33817946

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	450	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	450	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)	3.64	11.38	-68.09	0	4	-1	62	361.204	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	10.3	-46.77	1	4	0	65	362.212	3	↓ MOL2 SDF SMILES Flexibase

33817947

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	290	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	290	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)	4.01	12.15	-67.67	0	4	-1	62	375.231	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	11.07	-45.99	1	4	0	65	376.239	4	↓ MOL2 SDF SMILES Flexibase

33817948

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	640	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	640	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)	4.51	12.92	-66.98	0	4	-1	62	389.258	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	11.84	-45.55	1	4	0	65	390.266	5	↓ MOL2 SDF SMILES Flexibase

33817949

Analogs

39334050

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	2340	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	2340	0.29	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)	5.08	13.69	-67.05	0	4	-1	62	403.285	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	12.6	-45.74	1	4	0	65	404.293	6	↓ MOL2 SDF SMILES Flexibase

33817957

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	570	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	570	0.34	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)	2.44	9.48	-110.59	3	5	0	90	391.254	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.59	-90.71	4	5	1	93	392.262	5	↓ MOL2 SDF SMILES Flexibase

33817974

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	340	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	340	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)	2.49	8.37	-67.31	1	5	-1	82	374.775	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	7.48	-32.92	2	5	0	86	375.783	5	↓ MOL2 SDF SMILES Flexibase

33818005

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	510	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	510	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)	3.61	9.04	-69.38	1	5	-1	82	425.675	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.15	-31	2	5	0	86	426.683	5	↓ MOL2 SDF SMILES Flexibase

33818006

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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)	3.83	9.61	-65.18	1	5	-1	82	459.227	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	8.72	-30.85	2	5	0	86	460.235	6	↓ MOL2 SDF SMILES Flexibase

33818007

Analogs

33818008

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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)	2.85	9.07	-66.95	1	5	-1	82	388.802	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	7.99	-47.23	2	5	0	86	389.81	5	↓ MOL2 SDF SMILES Flexibase

33818008

Analogs

33818007

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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)	2.85	9.08	-67.08	1	5	-1	82	388.802	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	8	-47.41	2	5	0	86	389.81	5	↓ MOL2 SDF SMILES Flexibase

33818011

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	2000	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	2000	0.28	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)	2.69	8.85	-66.42	1	6	-1	106	416.24	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.96	-32.28	2	6	0	109	417.248	5	↓ MOL2 SDF SMILES Flexibase

33818035

Analogs

14980546

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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)	3.36	11.32	-90.02	1	5	-1	82	402.829	6	↓ MOL2 SDF SMILES Flexibase

33818059

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	180	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	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)	3.38	10.41	-79.18	1	5	-1	82	405.257	5	↓ MOL2 SDF SMILES Flexibase

33818075

Analogs

43017265
13682481

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	600	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	600	0.27	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)	4.17	10.14	-82.55	1	6	-1	92	460.909	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	9.06	-46.21	2	6	0	95	461.917	7	↓ MOL2 SDF SMILES Flexibase

33818079

Analogs

43010601
3959527

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	1300	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	1300	0.27	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)	3.90	9.89	-79.66	1	6	-1	92	446.882	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	8.8	-45.54	2	6	0	95	447.89	8	↓ MOL2 SDF SMILES Flexibase

13682461

Analogs

33706217
33706218

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	1600	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	1600	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)	2.14	10.25	-71.51	1	4	-1	73	278.287	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	7.78	-39.75	2	4	0	76	279.295	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	8.4	-41.48	2	4	0	74	279.295	3	↓ MOL2 SDF SMILES Flexibase

13682465

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	44	0.45	Binding ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	805	0.37	Functional ≤ 10μM
Z80295-8-O	MT4 (Lymphocytes) (cluster #8 Of 8), Other	Other	805	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	43.5	0.45	Binding ≤ 1μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	43.5	0.45	Binding ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	805	0.37	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	805.2	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)	2.89	10.68	-81.09	1	4	-1	73	330.722	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	8.21	-46.45	2	4	0	76	331.73	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.19	8.83	-47.72	2	4	0	74	331.73	3	↓ MOL2 SDF SMILES Flexibase

13682469

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	24	0.41	Binding ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	80	0.38	Functional ≤ 10μM
Z80295-8-O	MT4 (Lymphocytes) (cluster #8 Of 8), Other	Other	76	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	24.2	0.41	Binding ≤ 1μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	24.2	0.41	Binding ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	76	0.38	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	76.3	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)	2.49	8.58	-66.27	1	5	-1	82	374.775	5	↓ MOL2 SDF SMILES Flexibase

13682473

Analogs

3959527

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	9	0.40	Binding ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	20	0.38	Functional ≤ 10μM
Z80295-6-O	MT4 (Lymphocytes) (cluster #6 Of 8), Other	Other	17	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	9.1	0.40	Binding ≤ 1μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	9.1	0.40	Binding ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	17	0.39	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	17.1	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)	2.48	8.28	-65.6	1	6	-1	92	404.801	6	↓ MOL2 SDF SMILES Flexibase

13682477

Analogs

3959522

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	8	0.39	Binding ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	7500	0.25	Functional ≤ 10μM
Z80295-8-O	MT4 (Lymphocytes) (cluster #8 Of 8), Other	Other	8	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	8.2	0.39	Binding ≤ 1μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	8.2	0.39	Binding ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	7.5	0.39	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	7.5	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)	3.60	11.87	-90.06	1	5	-1	82	416.856	6	↓ MOL2 SDF SMILES Flexibase

13682481

Analogs

33818075
3959527
3959522

Draw Identity 99% 90% 80% 70%

Popular Name: elvitegravir elvitegravir

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	7	0.37	Binding ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	900	0.27	Functional ≤ 10μM
Z50677-1-O	Human Immunodeficiency Virus (cluster #1 Of 3), Other	Other	1	0.41	Functional ≤ 10μM
Z80295-2-O	MT4 (Lymphocytes) (cluster #2 Of 8), Other	Other	1	0.41	Functional ≤ 10μM
Z80295-1-O	MT4 (Lymphocytes) (cluster #1 Of 1), Other	Other	2120	0.26	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	7.2	0.37	Binding ≤ 1μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	7.2	0.37	Binding ≤ 10μM
Z50677	Z50677	Human Immunodeficiency Virus	1	0.41	Functional ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	0.21	0.44	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	0.9	0.41	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	2120	0.26	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)	3.59	10.77	-65.17	1	6	-1	92	446.882	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	11.38	-50.45	3	7	1	74	352.466	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13784
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 13784 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13784&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "13784"        

    });
</script>

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