ZINC 12

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ZINC Item

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6878666

Analogs

6601416

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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)	0.36	-7.03	-45.08	6	11	1	154	505.621	11	↓ MOL2 SDF SMILES Flexibase

6878667

Analogs

6090060
6090061

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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)	0.36	-7.3	-45.89	6	11	1	154	505.621	11	↓ MOL2 SDF SMILES Flexibase

6878670

Analogs

6090060
6090061

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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)	0.36	-6.74	-45.36	6	11	1	154	505.621	11	↓ MOL2 SDF SMILES Flexibase

6878671

Analogs

6090060
6090061

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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)	0.36	-6.69	-44.97	6	11	1	154	505.621	11	↓ MOL2 SDF SMILES Flexibase

44243052

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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)	1.56	1.99	-107.09	0	7	-2	114	376.213	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	1.71	-40.96	1	7	-1	112	377.221	4	↓ MOL2 SDF SMILES Flexibase

10502634

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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)	3.02	4.14	-10.81	2	4	0	54	360.302	5	↓ MOL2 SDF SMILES Flexibase

27315297

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)	1.57	4.57	-10.79	1	5	0	48	348.447	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	6.9	-48.7	2	5	1	50	349.455	4	↓ MOL2 SDF SMILES Flexibase

27315942

Analogs

31569437
31569441

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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)	2.27	0.7	-9.08	2	5	0	67	305.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	2.34	-35.18	3	5	1	68	306.411	6	↓ MOL2 SDF SMILES Flexibase

29143784

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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)	1.76	2.74	-10.03	1	7	0	90	296.352	6	↓ MOL2 SDF SMILES Flexibase

32070528

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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)	3.47	9.41	-31.89	2	6	0	76	392.484	4	↓ MOL2 SDF SMILES Flexibase

32070531

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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)	3.47	9.65	-39.89	2	6	0	76	392.484	4	↓ MOL2 SDF SMILES Flexibase

33815324

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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	5.93	-5.97	0	3	0	40	229.308	2	↓ MOL2 SDF SMILES Flexibase

35016704

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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)	3.41	7.81	-15.74	2	5	0	63	353.494	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	6.74	-38.42	1	5	-1	70	352.486	4	↓ MOL2 SDF SMILES Flexibase

48631554

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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)	0.07	2.33	-41.92	1	6	-1	91	229.237	4	↓ MOL2 SDF SMILES Flexibase

52944279

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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)	2.55	6.53	-41.55	1	5	-1	82	309.754	4	↓ MOL2 SDF SMILES Flexibase

19447449

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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)	3.75	8.63	-12.93	0	6	0	54	383.521	4	↓ MOL2 SDF SMILES Flexibase

36138834

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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)	2.96	3.31	-9.6	2	3	0	52	235.337	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	3.7	-28.37	3	3	1	53	236.345	0	↓ MOL2 SDF SMILES Flexibase

71602656

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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)	2.24	4.45	-3.94	0	1	0	13	139.223	0	↓ MOL2 SDF SMILES Flexibase

71602683

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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)	2.78	3.29	-7.14	2	3	0	48	220.297	2	↓ MOL2 SDF SMILES Flexibase

20889505

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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)	2.57	6.16	-6.73	1	5	0	60	304.35	5	↓ MOL2 SDF SMILES Flexibase

36338825

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.36	Binding ≤ 10μM
TIE2-1-E	Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	28	0.35	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	39	0.35	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.39	Binding ≤ 10μM
VGFR3-1-E	Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	18	0.36	Binding ≤ 1μM
TIE2_HUMAN	Q02763	Tyrosine-protein Kinase TIE-2, Human	28	0.35	Binding ≤ 1μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	39	0.35	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	4	0.39	Binding ≤ 1μM
VGFR3_HUMAN	P35916	Vascular Endothelial Growth Factor Receptor 3, Human	3	0.40	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	18	0.36	Binding ≤ 10μM
TIE2_HUMAN	Q02763	Tyrosine-protein Kinase TIE-2, Human	28	0.35	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	39	0.35	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	4	0.39	Binding ≤ 10μM
VGFR3_HUMAN	P35916	Vascular Endothelial Growth Factor Receptor 3, Human	3	0.40	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	5	0.39	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.12	7.29	-17.38	4	7	0	106	430.415	4	↓ MOL2 SDF SMILES Flexibase

36338832

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.34	Binding ≤ 10μM
TIE2-1-E	Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	22	0.35	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	75	0.32	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	16	0.35	Binding ≤ 10μM
VGFR3-1-E	Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	23	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	28	0.34	Binding ≤ 1μM
TIE2_HUMAN	Q02763	Tyrosine-protein Kinase TIE-2, Human	22	0.35	Binding ≤ 1μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	75	0.32	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	16	0.35	Binding ≤ 1μM
VGFR3_HUMAN	P35916	Vascular Endothelial Growth Factor Receptor 3, Human	23	0.34	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	28	0.34	Binding ≤ 10μM
TIE2_HUMAN	Q02763	Tyrosine-protein Kinase TIE-2, Human	22	0.35	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	75	0.32	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	16	0.35	Binding ≤ 10μM
VGFR3_HUMAN	P35916	Vascular Endothelial Growth Factor Receptor 3, Human	23	0.34	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)	4.24	7.45	-12.94	4	7	0	106	448.405	4	↓ MOL2 SDF SMILES Flexibase

36338833

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.40	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	19	0.40	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	19	0.40	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	50	0.38	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	6.79	-13.75	4	7	0	106	396.863	3	↓ MOL2 SDF SMILES Flexibase

36338837

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	5	0.42	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	5	0.42	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	5	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	7.71	-14.36	4	7	0	106	390.472	4	↓ MOL2 SDF SMILES Flexibase

36338866

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8600	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	8600	0.25	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)	4.20	7.79	-18.42	4	7	0	106	390.472	4	↓ MOL2 SDF SMILES Flexibase

36338869

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	2100	0.26	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)	4.65	8.13	-18.2	4	7	0	106	444.442	5	↓ MOL2 SDF SMILES Flexibase

36532644

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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)	2.55	3.64	-34.22	0	3	-1	53	285.924	1	↓ MOL2 SDF SMILES Flexibase

36532665

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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)	2.73	3.54	-2.78	0	2	0	37	267.933	0	↓ MOL2 SDF SMILES Flexibase

12538587

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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)	1.93	4.58	-14.83	3	7	0	103	329.385	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	4.88	-32.95	4	7	1	104	330.393	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	1.28	-37.74	4	7	1	104	330.393	5	↓ MOL2 SDF SMILES Flexibase

12854574

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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)	1.08	3.24	-15.5	1	7	0	83	398.485	4	↓ MOL2 SDF SMILES Flexibase

13014428

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13014431

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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)	1.74	5.56	-12.63	2	6	0	74	358.467	4	↓ MOL2 SDF SMILES Flexibase

13014431

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13014428

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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)	1.74	5.54	-12.23	2	6	0	74	358.467	4	↓ MOL2 SDF SMILES Flexibase

22747359

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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)	2.08	4.93	-9.52	1	5	0	64	297.405	6	↓ MOL2 SDF SMILES Flexibase

54434374

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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)	1.22	3.88	-39.98	1	6	-1	91	271.318	7	↓ MOL2 SDF SMILES Flexibase

13405952

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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)	2.20	4.08	-7.6	0	4	0	48	243.291	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	4.26	-29.51	1	4	1	49	244.299	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	4.29	-41.03	1	4	1	49	244.299	2	↓ MOL2 SDF SMILES Flexibase

23360695

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HPGDS-1-E	Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	75	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HPGDS_HUMAN	O60760	Hematopoietic Prostaglandin D Synthase, Human	75	0.26	Binding ≤ 1μM
HPGDS_HUMAN	O60760	Hematopoietic Prostaglandin D Synthase, Human	75	0.26	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)	4.81	11.77	-46.44	3	7	1	79	526.686	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	11.64	-49.72	3	7	1	79	526.686	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	9.3	-16.08	2	7	0	78	525.678	7	↓ MOL2 SDF SMILES Flexibase

24992021

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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)	1.87	4.83	-15.92	3	8	0	115	388.449	4	↓ MOL2 SDF SMILES Flexibase

24992024

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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)	1.87	4.78	-16.85	3	8	0	115	388.449	4	↓ MOL2 SDF SMILES Flexibase

26146495

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12710910
12710915

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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)	3.82	5.58	-14.42	5	8	0	131	497.646	7	↓ MOL2 SDF SMILES Flexibase

26146504

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12710910
12710915

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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)	3.82	5.45	-14.06	5	8	0	131	497.646	7	↓ MOL2 SDF SMILES Flexibase

26146750

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12473722
12473728

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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)	3.37	4.86	-16.5	5	8	0	131	483.569	7	↓ MOL2 SDF SMILES Flexibase

26146758

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12473722
12473728

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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)	3.37	5.3	-16.51	5	8	0	131	483.569	7	↓ MOL2 SDF SMILES Flexibase

26146788

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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)	1.15	1.94	-14.87	5	10	0	154	475.571	8	↓ MOL2 SDF SMILES Flexibase

26146796

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19825892
19825888

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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)	1.15	1.49	-12.6	5	10	0	154	475.571	8	↓ MOL2 SDF SMILES Flexibase

26146804

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19825892
19825888

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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)	1.15	1.26	-12.76	5	10	0	154	475.571	8	↓ MOL2 SDF SMILES Flexibase

26146812

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19825892
19825888

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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)	1.15	2	-15.39	5	10	0	154	475.571	8	↓ MOL2 SDF SMILES Flexibase

26147082

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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)	2.62	4.74	-12.19	5	9	0	145	499.568	8	↓ MOL2 SDF SMILES Flexibase

26147090

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6134164
6134473

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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)	2.62	4.31	-12.66	5	9	0	145	499.568	8	↓ MOL2 SDF SMILES Flexibase

54768571

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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)	0.84	3.2	-40.3	1	6	-1	91	269.302	3	↓ MOL2 SDF SMILES Flexibase

54768572

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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)	0.84	3.2	-40.32	1	6	-1	91	269.302	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4696
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 = 4696 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4696&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": "4696"        

    });
</script>

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