ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

36124675

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	3	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1000	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	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)	7.31	15.53	-74.91	0	7	-1	105	583.73	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.31	15.57	-16.13	1	7	0	102	584.738	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.31	16.05	-54.37	1	7	0	106	584.738	11	↓ MOL2 SDF SMILES Flexibase

36124678

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	3	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1000	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	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)	7.31	15.54	-73.71	0	7	-1	105	583.73	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.31	15.57	-16.09	1	7	0	102	584.738	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.31	16.06	-53.24	1	7	0	106	584.738	11	↓ MOL2 SDF SMILES Flexibase

36124681

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	3	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1000	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	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)	7.31	15.54	-67.14	0	7	-1	105	583.73	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.31	15.81	-19.5	1	7	0	102	584.738	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.31	16.06	-52.56	1	7	0	106	584.738	11	↓ MOL2 SDF SMILES Flexibase

36124683

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	3	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1000	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.20	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)	7.31	15.54	-66.32	0	7	-1	105	583.73	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.31	15.81	-19.25	1	7	0	102	584.738	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.31	16.06	-51.76	1	7	0	106	584.738	11	↓ MOL2 SDF SMILES Flexibase

36124687

Analogs

36139819
36139822
36139845
36139848

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	0	0.00	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	580	0.23	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	130	0.25	Functional ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	500	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.1	0.37	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.1	0.37	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	130	0.25	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)	5.70	14.52	-53.05	1	8	0	111	537.682	11	↓ MOL2 SDF SMILES Flexibase

36124690

Analogs

36139819
36139822
36139845
36139848

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.33	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	580	0.23	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	500	0.23	Functional ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	580	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.12	0.37	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.12	0.37	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	580	0.23	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)	5.70	14.52	-51.13	1	8	0	111	537.682	11	↓ MOL2 SDF SMILES Flexibase

36124693

Analogs

36139819
36139822
36139845
36139848

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	0	0.00	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	580	0.23	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	130	0.25	Functional ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	500	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.1	0.37	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.1	0.37	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	130	0.25	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)	5.70	14.52	-50.32	1	8	0	111	537.682	11	↓ MOL2 SDF SMILES Flexibase

36124696

Analogs

36139787
36139790
36139794
36139797

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	8	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1100	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	8	0.28	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	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)	7.11	15.3	-53.62	0	7	-1	115	557.692	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.11	15.31	-17.52	1	7	0	113	558.7	11	↓ MOL2 SDF SMILES Flexibase

36124698

Analogs

36139787
36139790
36139794
36139797

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	8	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1100	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	8	0.28	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	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)	7.11	15.31	-52.67	0	7	-1	115	557.692	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.11	15.3	-17.16	1	7	0	113	558.7	11	↓ MOL2 SDF SMILES Flexibase

36124702

Analogs

36139787
36139790
36139794
36139797

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	8	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1100	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	8	0.28	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	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)	7.11	15.31	-47.45	0	7	-1	115	557.692	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.11	15.3	-18.74	1	7	0	113	558.7	11	↓ MOL2 SDF SMILES Flexibase

36124704

Analogs

36139787
36139790
36139794
36139797

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	8	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1100	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	8	0.28	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	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)	7.11	15.31	-46.69	0	7	-1	115	557.692	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.11	15.3	-18.66	1	7	0	113	558.7	11	↓ MOL2 SDF SMILES Flexibase

36124707

Analogs

36139771
36139774
36139778
36139782
8536339

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	0	0.00	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	490	0.22	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	110	0.24	Functional ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	130	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.1	0.35	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.1	0.35	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	110	0.24	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)	6.38	13.44	-56.29	0	8	-1	128	558.68	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.38	13.9	-46.41	1	8	0	130	559.688	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.38	13.41	-17.09	1	8	0	126	559.688	11	↓ MOL2 SDF SMILES Flexibase

36124711

Analogs

36139771
36139774
36139778
36139782
8536339

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	0	0.00	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	490	0.22	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	110	0.24	Functional ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	130	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.1	0.35	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.1	0.35	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	110	0.24	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)	6.38	13.43	-50.31	0	8	-1	128	558.68	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.38	13.42	-18.91	1	8	0	126	559.688	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.38	13.91	-44.07	1	8	0	130	559.688	11	↓ MOL2 SDF SMILES Flexibase

36124713

Analogs

8536339

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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)	6.38	13.42	-49.53	0	8	-1	128	558.68	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.38	13.42	-18.91	1	8	0	126	559.688	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.38	13.91	-43.45	1	8	0	130	559.688	11	↓ MOL2 SDF SMILES Flexibase

36139737

Analogs

36139740
36139745
36139749
36139762
36139767

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.32	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	150	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.2	0.31	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.2	0.31	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	150	0.24	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)	6.52	14.97	-49.16	1	8	0	111	565.736	11	↓ MOL2 SDF SMILES Flexibase

36139740

Analogs

36139745
36139749
36139762
36139767
58602080

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.32	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	150	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.2	0.31	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.2	0.31	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	150	0.24	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)	6.52	14.96	-48.39	1	8	0	111	565.736	11	↓ MOL2 SDF SMILES Flexibase

36139745

Analogs

36139749
36139762
36139767
58602080
61959289

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.32	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	150	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.2	0.31	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.2	0.31	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	150	0.24	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)	6.52	15.01	-53.15	1	8	0	111	565.736	11	↓ MOL2 SDF SMILES Flexibase

36139749

Analogs

36139762
36139767
58602080
61959289
70454644

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.32	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	150	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.2	0.31	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.2	0.31	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	150	0.24	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)	6.52	15.02	-52.17	1	8	0	111	565.736	11	↓ MOL2 SDF SMILES Flexibase

36139754

Analogs

36139758
36139832
36139835
36139838
36139842

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.52	0.38	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.52	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)	4.80	12.16	-51.85	1	8	0	111	487.622	10	↓ MOL2 SDF SMILES Flexibase

36139758

Analogs

36139832
36139835
36139838
36139842
58492264

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.52	0.38	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.52	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)	4.80	12.38	-52.2	1	8	0	111	487.622	10	↓ MOL2 SDF SMILES Flexibase

36139762

Analogs

36139767
58602080
61959289
70454644
36139737

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.36	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	600	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.87	0.36	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.87	0.36	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	600	0.25	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)	5.64	11.96	-47.22	1	8	0	111	503.665	10	↓ MOL2 SDF SMILES Flexibase

36139767

Analogs

58602080
61959289
70454644
36139737

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.36	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	600	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.87	0.36	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.87	0.36	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	600	0.25	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)	5.64	11.95	-47.55	1	8	0	111	503.665	10	↓ MOL2 SDF SMILES Flexibase

36139771

Analogs

36139774
36139778
36139782
70454646
70454647

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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)	7.20	13.91	-54.81	0	8	-1	128	586.734	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.20	13.91	-18.08	1	8	0	126	587.742	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.20	14.4	-44.44	1	8	0	130	587.742	11	↓ MOL2 SDF SMILES Flexibase

36139774

Analogs

36139778
36139782
70454646
70454647
36139771

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	2	0.29	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	140	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.9	0.29	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.9	0.29	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	140	0.23	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)	7.20	13.87	-47.75	0	8	-1	128	586.734	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.20	14.36	-41.65	1	8	0	130	587.742	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.20	13.88	-17.88	1	8	0	126	587.742	11	↓ MOL2 SDF SMILES Flexibase

36139778

Analogs

36139782
70454646
70454647
36139771
36139774

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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)	7.20	13.92	-54.76	0	8	-1	128	586.734	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.20	13.92	-16.18	1	8	0	126	587.742	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.20	14.41	-45.41	1	8	0	130	587.742	11	↓ MOL2 SDF SMILES Flexibase

36139782

Analogs

70454646
70454647
36139771
36139774

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	2	0.29	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	140	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.9	0.29	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.9	0.29	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	140	0.23	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)	7.20	13.93	-54.07	0	8	-1	128	586.734	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.20	14.42	-44.61	1	8	0	130	587.742	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.20	13.93	-16.35	1	8	0	126	587.742	11	↓ MOL2 SDF SMILES Flexibase

36139787

Analogs

36139790
36139794
36139797
70454645
36124696

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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)	7.93	15.79	-51.5	0	7	-1	115	585.746	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.93	15.79	-17.69	1	7	0	113	586.754	11	↓ MOL2 SDF SMILES Flexibase

36139790

Analogs

36139794
36139797
70454645
36139787
36124696

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	12	0.26	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1200	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1200	0.20	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)	7.93	15.75	-44.95	0	7	-1	115	585.746	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.93	15.75	-17.54	1	7	0	113	586.754	11	↓ MOL2 SDF SMILES Flexibase

36139794

Analogs

36139797
70454645
36139787
36139790

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	12	0.26	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1200	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1200	0.20	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)	7.93	15.8	-51.96	0	7	-1	115	585.746	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.93	15.8	-16.79	1	7	0	113	586.754	11	↓ MOL2 SDF SMILES Flexibase

36139797

Analogs

70454645
36139787
36139790

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	12	0.26	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1200	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1200	0.20	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)	7.93	15.81	-51.5	0	7	-1	115	585.746	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.93	15.81	-16.72	1	7	0	113	586.754	11	↓ MOL2 SDF SMILES Flexibase

36139801

Analogs

36139805
36139810
36139816
70454641
70454642

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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)	5.86	14.58	-54.58	1	8	0	111	555.672	11	↓ MOL2 SDF SMILES Flexibase

36139805

Analogs

36139810
36139816
70454641
70454642
70454643

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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)	5.86	14.57	-51.91	1	8	0	111	555.672	11	↓ MOL2 SDF SMILES Flexibase

36139810

Analogs

36139816
70454641
70454642
70454643
36139801

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	3	0.31	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	700	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	3	0.31	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	3	0.31	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	700	0.22	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)	5.86	14.58	-51.8	1	8	0	111	555.672	11	↓ MOL2 SDF SMILES Flexibase

36139816

Analogs

70454641
70454642
70454643
36139801
36139805

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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)	5.86	14.58	-52.05	1	8	0	111	555.672	11	↓ MOL2 SDF SMILES Flexibase

36139819

Analogs

36139845
36139848
27088339

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	2	0.37	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	800	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.8	0.37	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.8	0.37	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	800	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)	4.81	11.47	-49.12	1	8	0	111	475.611	10	↓ MOL2 SDF SMILES Flexibase

36139822

Analogs

36139845
36139848
27088339

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	2	0.37	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	800	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.8	0.37	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1.8	0.37	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	800	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)	4.81	11.49	-49.03	1	8	0	111	475.611	10	↓ MOL2 SDF SMILES Flexibase

36139832

Analogs

36139835
36139838
36139842
58492264
58602080

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.32	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1000	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.71	0.33	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.71	0.33	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.22	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)	5.69	15.18	-51.15	1	8	0	111	549.693	11	↓ MOL2 SDF SMILES Flexibase

36139835

Analogs

36139838
36139842
58492264
58602080
61959289

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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)	5.69	15.18	-53.91	1	8	0	111	549.693	11	↓ MOL2 SDF SMILES Flexibase

36139838

Analogs

36139842
58492264
58602080
61959289
70454644

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.32	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1000	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.71	0.33	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.71	0.33	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.22	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)	5.69	15.41	-54.44	1	8	0	111	549.693	11	↓ MOL2 SDF SMILES Flexibase

36139842

Analogs

58492264
58602080
61959289
70454644
36139754

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.32	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1000	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.71	0.33	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.71	0.33	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.22	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)	5.69	15.42	-53.15	1	8	0	111	549.693	11	↓ MOL2 SDF SMILES Flexibase

36139845

Analogs

36139848
36139819
36139822

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	3	0.32	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1000	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	2.6	0.32	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	2.6	0.32	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.23	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)	6.83	14.6	-49.15	1	8	0	111	531.719	14	↓ MOL2 SDF SMILES Flexibase

36139848

Analogs

36139819
36139822

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	3	0.32	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1000	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	2.6	0.32	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	2.6	0.32	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1000	0.23	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)	6.83	14.6	-49.4	1	8	0	111	531.719	14	↓ MOL2 SDF SMILES Flexibase

36139851

Analogs

36139855
61959288
27098700

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	13	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	13	0.31	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	13	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)	4.55	13.5	-54.82	1	8	0	111	509.628	10	↓ MOL2 SDF SMILES Flexibase

36139855

Analogs

61959288
36139851
27098700

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	13	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	13	0.31	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	13	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)	4.55	13.49	-53.86	1	8	0	111	509.628	10	↓ MOL2 SDF SMILES Flexibase

36139860

Analogs

36139864
36139867
36139870
70454648
70454649

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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)	7.57	14.19	-51.18	0	10	-1	150	606.721	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.57	14.7	-39.13	1	10	0	152	607.729	12	↓ MOL2 SDF SMILES Flexibase

36139864

Analogs

36139867
36139870
70454648
70454649
70454650

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	2	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	2300	0.18	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	2.3	0.28	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	2.3	0.28	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	2300	0.18	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)	7.57	14.16	-44.13	0	10	-1	150	606.721	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.57	14.67	-36.31	1	10	0	152	607.729	12	↓ MOL2 SDF SMILES Flexibase

36139867

Analogs

36139870
70454648
70454649
70454650
36139860

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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)	7.57	14.21	-50.87	0	10	-1	150	606.721	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.57	14.72	-39.87	1	10	0	152	607.729	12	↓ MOL2 SDF SMILES Flexibase

36139870

Analogs

70454648
70454649
70454650
36139860
36139864

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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)	7.57	14.18	-45.22	0	10	-1	150	606.721	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.57	14.7	-36.85	1	10	0	152	607.729	12	↓ MOL2 SDF SMILES Flexibase

36140130

Analogs

36140133
36140136
36140139

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.147	0.43	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.147	0.43	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)	4.28	9.84	-49.56	0	7	-1	115	451.524	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	9.84	-15.16	1	7	0	113	452.532	6	↓ MOL2 SDF SMILES Flexibase

36140133

Analogs

36140136
36140139
36140130

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.147	0.43	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	0.147	0.43	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)	4.28	10.03	-50.43	0	7	-1	115	451.524	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	10.03	-17.23	1	7	0	113	452.532	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 60958
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 = 60958 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=60958&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": "60958"        

    });
</script>

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