ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53313040

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	31.6227766	0.31	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	31.6227766	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)	6.24	6.55	-49.94	1	9	-1	122	521.351	7	↓ MOL2 SDF SMILES Flexibase

21533752

Analogs

21773262

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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)	1.19	2.8	-63.69	1	9	-1	104	430.872	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	5.15	-86.12	2	9	0	106	431.88	5	↓ MOL2 SDF SMILES Flexibase

56834518

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	100	0.52	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	100	0.52	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.32	-8	-15.14	6	8	0	134	266.257	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.86	-10.1	-52.63	5	8	-1	137	265.249	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.32	-6.96	-49.88	7	8	1	139	267.265	2	↓ MOL2 SDF SMILES Flexibase

56834519

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	100	0.45	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	100	0.45	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)	-2.59	-6.28	-54.99	6	10	-1	174	309.258	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.59	-6.14	-50.3	7	10	0	179	310.266	3	↓ MOL2 SDF SMILES Flexibase

13798437

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	10.6	0.59	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	10.6	0.59	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	5.55	-13.44	4	5	0	88	274.711	2	↓ MOL2 SDF SMILES Flexibase

13798439

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	150	0.50	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	150	0.50	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	150	0.50	Binding ≤ 10μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	150	0.50	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)	2.35	5.54	-13.84	4	5	0	88	274.711	2	↓ MOL2 SDF SMILES Flexibase

13798442

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	65	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	102.6	0.51	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	102.6	0.51	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	5.33	-11.33	4	5	0	88	274.711	2	↓ MOL2 SDF SMILES Flexibase

13798445

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	1.7	0.65	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	1.7	0.65	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	2.19	-15.01	5	6	0	108	256.265	2	↓ MOL2 SDF SMILES Flexibase

13798448

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	35	0.55	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	109.1	0.51	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	109.1	0.51	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	2.18	-15.16	5	6	0	108	256.265	2	↓ MOL2 SDF SMILES Flexibase

13798451

Analogs

34616674
34616675
13738105

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.64	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	13.2	0.61	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	47	0.57	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	2100	0.44	Binding ≤ 10μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	13.2	0.61	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)	2.20	5.24	-11.15	4	5	0	88	246.314	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	3.07	-52.59	3	5	-1	91	245.306	2	↓ MOL2 SDF SMILES Flexibase

13798454

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	14.8	0.50	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	14.8	0.50	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)	2.75	6.16	-11.82	4	5	0	88	314.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	3.99	-50.71	3	5	-1	91	313.303	3	↓ MOL2 SDF SMILES Flexibase

13798457

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	14.8	0.50	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	14.8	0.50	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)	2.75	6.06	-12.49	4	5	0	88	314.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	3.98	-52.22	3	5	-1	91	313.303	3	↓ MOL2 SDF SMILES Flexibase

13798459

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	14.8	0.50	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	14.8	0.50	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)	2.75	6.15	-12.14	4	5	0	88	314.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	4.03	-51.85	3	5	-1	91	313.303	3	↓ MOL2 SDF SMILES Flexibase

13798462

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	14.8	0.50	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	14.8	0.50	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)	2.75	5.81	-12.93	4	5	0	88	314.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	3.74	-52.62	3	5	-1	91	313.303	3	↓ MOL2 SDF SMILES Flexibase

13798464

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.66	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11	0.66	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11	0.66	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.82	4.42	-12.39	4	5	0	88	250.327	2	↓ MOL2 SDF SMILES Flexibase

13798466

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.66	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11	0.66	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11	0.66	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.82	4.55	-13.8	4	5	0	88	250.327	2	↓ MOL2 SDF SMILES Flexibase

13798469

Analogs

34616674
34616675
13738105

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	820	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11.4	0.59	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11.4	0.59	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)	2.21	5.61	-11.02	4	5	0	88	260.341	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	3.46	-52.53	3	5	-1	91	259.333	2	↓ MOL2 SDF SMILES Flexibase

13798472

Analogs

34616674
34616675
13738105

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	820	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11.4	0.59	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11.4	0.59	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)	2.21	5.84	-11.02	4	5	0	88	260.341	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	3.68	-52.39	3	5	-1	91	259.333	2	↓ MOL2 SDF SMILES Flexibase

13798474

Analogs

34616674
34616675
13738105

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	820	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11.4	0.59	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11.4	0.59	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)	2.21	5.74	-11.5	4	5	0	88	260.341	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	3.63	-53.1	3	5	-1	91	259.333	2	↓ MOL2 SDF SMILES Flexibase

13798477

Analogs

34616674
34616675
13738105

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	820	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11.4	0.59	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	11.4	0.59	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)	2.21	5.51	-11.32	4	5	0	88	260.341	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	3.41	-52.91	3	5	-1	91	259.333	2	↓ MOL2 SDF SMILES Flexibase

13798480

Analogs

8392

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	46.8	0.47	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	13	0.50	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	46.8	0.47	Binding ≤ 10μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	13	0.50	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.81	5.76	-55.87	4	7	-1	128	297.294	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	3.77	-17.21	5	7	0	125	298.302	4	↓ MOL2 SDF SMILES Flexibase

13798483

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	123.7	0.37	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	300	0.35	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	123.7	0.37	Binding ≤ 10μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	300	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.34	8.32	-15.76	4	6	0	97	346.39	5	↓ MOL2 SDF SMILES Flexibase

13798500

Analogs

21290085

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	68	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	148.8	0.42	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	160	0.41	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	148.8	0.42	Binding ≤ 10μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	160	0.41	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	6.24	-54.03	4	7	-1	128	331.739	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	4.24	-16.31	5	7	0	125	332.747	4	↓ MOL2 SDF SMILES Flexibase

13798502

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	84	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	182.5	0.50	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	182.5	0.50	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	2.28	-13.7	5	6	0	108	256.265	2	↓ MOL2 SDF SMILES Flexibase

13798505

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	640	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	332.7	0.53	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	1300	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.62	4.49	-11.38	4	5	0	88	232.287	1	↓ MOL2 SDF SMILES Flexibase

13798508

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	862	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	500.3	0.52	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	1900	0.47	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	4.61	-11.8	4	5	0	88	230.271	1	↓ MOL2 SDF SMILES Flexibase

13798510

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	885	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	766	0.45	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	1471	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)	1.81	3.86	-12.41	6	6	0	114	261.329	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	3.66	-53.21	7	6	1	115	262.337	2	↓ MOL2 SDF SMILES Flexibase

13798513

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	64	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	16.9	0.60	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	100	0.54	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	16.9	0.60	Binding ≤ 10μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	100	0.54	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.40	3.26	-15.13	4	6	0	100	241.254	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	2.05	-71.32	5	6	1	102	242.262	2	↓ MOL2 SDF SMILES Flexibase

13798516

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	67	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	134.9	0.51	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	134.9	0.51	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.06	3.58	-12.31	4	6	0	100	275.699	2	↓ MOL2 SDF SMILES Flexibase

13798519

Analogs

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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)	1.91	5.51	-12.98	4	5	0	88	254.293	2	↓ MOL2 SDF SMILES Flexibase

13798523

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.61	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	15.3	0.61	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	23	0.59	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	15.3	0.61	Binding ≤ 10μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	23	0.59	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.52	3.24	-15.53	4	6	0	100	241.254	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	3.79	-36.95	5	6	1	102	242.262	2	↓ MOL2 SDF SMILES Flexibase

13798525

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	39	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	38.9	0.52	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	38.9	0.52	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.29	4.43	-19.77	2	6	0	98	265.276	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	2.57	-52.78	1	6	-1	101	264.268	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	4.73	-53.76	3	6	1	99	266.284	3	↓ MOL2 SDF SMILES Flexibase

13798528

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	39	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	38.9	0.52	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	38.9	0.52	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.29	4.44	-20.37	2	6	0	98	265.276	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	2.57	-58.69	1	6	-1	101	264.268	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	4.73	-59.99	3	6	1	99	266.284	3	↓ MOL2 SDF SMILES Flexibase

13798530

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	42	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	41.5	0.57	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	41.5	0.57	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	3.4	-13.08	4	6	0	97	242.238	2	↓ MOL2 SDF SMILES Flexibase

13798533

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	546	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	546.4	0.37	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	546.4	0.37	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	8.45	-14.75	4	5	0	88	316.364	3	↓ MOL2 SDF SMILES Flexibase

13798536

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH-1-E	Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	97	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	96.6	0.47	Binding ≤ 1μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	270	0.44	Binding ≤ 1μM
PNPH_BOVIN	P55859	Purine Nucleoside Phosphorylase, Bovin	96.6	0.47	Binding ≤ 10μM
PNPH_HUMAN	P00491	Purine Nucleoside Phosphorylase, Human	270	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	6.96	-12.78	4	5	0	88	282.347	3	↓ MOL2 SDF SMILES Flexibase

64549420

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	23	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	23	0.38	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	23	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)	3.69	10.26	-61.05	3	6	1	71	384.479	3	↓ MOL2 SDF SMILES Flexibase

64549994

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	1.8	0.45	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	1.8	0.45	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	5.48	-82.5	3	7	0	94	367.453	3	↓ MOL2 SDF SMILES Flexibase

64755640

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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)	4.04	12.34	-21.34	0	6	0	60	366.465	6	↓ MOL2 SDF SMILES Flexibase

67172887

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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)	2.89	5.37	-10.02	1	4	0	51	237.328	2	↓ MOL2 SDF SMILES Flexibase

67172888

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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)	3.27	6.14	-10.12	1	4	0	51	251.355	3	↓ MOL2 SDF SMILES Flexibase

67172896

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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)	3.81	6.9	-10.35	1	4	0	51	265.382	4	↓ MOL2 SDF SMILES Flexibase

67235428

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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)	3.34	10.35	-21.44	1	7	0	78	402.454	6	↓ MOL2 SDF SMILES Flexibase

67235437

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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	11.25	-25.79	1	7	0	78	456.424	6	↓ MOL2 SDF SMILES Flexibase

67235438

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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)	3.85	10.03	-22.21	1	7	0	78	394.475	5	↓ MOL2 SDF SMILES Flexibase

67235443

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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)	4.07	10.46	-23.58	1	8	0	87	432.48	7	↓ MOL2 SDF SMILES Flexibase

67235446

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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)	2.60	8.47	-21.94	1	8	0	91	392.415	6	↓ MOL2 SDF SMILES Flexibase

67235450

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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)	3.97	10.76	-22.52	1	7	0	78	436.899	6	↓ MOL2 SDF SMILES Flexibase

67235453

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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)	4.40	12.76	-24.37	0	7	0	69	428.492	4	↓ MOL2 SDF SMILES Flexibase

67235459

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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)	3.39	10.31	-28.31	1	9	0	97	476.533	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40242
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 = 40242 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40242&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": "40242"        

    });
</script>

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