ZINC 12

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ZINC Item

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49627548

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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)	0.97	4.68	-11.76	1	8	0	126	325.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	4.68	-14.36	1	8	0	126	325.28	3	↓ MOL2 SDF SMILES Flexibase

44018094

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	1500	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	1500	0.19	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.38	4.65	-23.78	4	12	0	173	607.676	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	5.86	-62.45	3	12	-1	176	606.668	7	↓ MOL2 SDF SMILES Flexibase

44018118

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43968061
43968063

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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)	-0.82	-2.41	-14.77	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	-2.44	-16.86	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase

44018120

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43968061
43968063

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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)	-0.82	-3.18	-13.91	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	-3.23	-15.68	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase

44018211

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	2100	0.18	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	2100	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)	-0.76	4.98	-20.16	5	12	0	179	606.692	7	↓ MOL2 SDF SMILES Flexibase

49916685

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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)	0.72	0.73	-15.19	3	9	0	133	410.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.49	-57.95	4	9	1	128	411.438	5	↓ MOL2 SDF SMILES Flexibase

49916687

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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)	0.72	0	-14.34	3	9	0	133	410.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.53	-49.3	4	9	1	128	411.438	5	↓ MOL2 SDF SMILES Flexibase

49916694

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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)	1.39	0.76	-12.77	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.6	-56.31	4	9	1	128	445.883	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	0.93	-12.83	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase

49916696

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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)	1.39	0.28	-11.98	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.88	-51.31	4	9	1	128	445.883	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	0.34	-12.23	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase

49916713

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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)	0.88	0.3	-13.08	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	1.14	-56.72	4	9	1	128	429.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	0.48	-13.13	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase

49916715

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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)	0.88	-0.17	-12.35	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	1.44	-51.65	4	9	1	128	429.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	-0.11	-12.54	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase

49916774

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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)	0.45	1.14	-15.13	3	10	0	157	435.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.87	-59.33	4	10	1	152	436.448	5	↓ MOL2 SDF SMILES Flexibase

49916777

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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)	0.45	0.39	-14.66	3	10	0	157	435.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.92	-53.41	4	10	1	152	436.448	5	↓ MOL2 SDF SMILES Flexibase

49917683

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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)	2.32	5.45	-36.36	0	5	-1	73	351.567	1	↓ MOL2 SDF SMILES Flexibase

50446400

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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	7.23	-9.51	0	5	0	59	362.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	9.44	-25.68	1	5	0	60	363.437	3	↓ MOL2 SDF SMILES Flexibase

53033315

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	800	0.41	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	800	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	800	0.41	Functional ≤ 10μM
Z80951	Z80951	NIH3T3 (Fibroblasts)	800	0.41	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	5.24	-37.22	0	5	-1	73	365.594	1	↓ MOL2 SDF SMILES Flexibase

53033408

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	800	0.39	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	1000	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	1000	0.38	Functional ≤ 10μM
Z80951	Z80951	NIH3T3 (Fibroblasts)	800	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)	1.88	4.88	-33.61	0	5	-1	73	322.678	1	↓ MOL2 SDF SMILES Flexibase

17970933

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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)	2.54	4.92	-9.07	1	4	0	67	299.713	1	↓ MOL2 SDF SMILES Flexibase

11536071

Analogs

11536072

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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)	1.70	-1.12	-5.79	0	3	0	47	235.67	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	4.49	-7.34	0	3	0	47	235.67	1	↓ MOL2 SDF SMILES Flexibase

11536072

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11536071

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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)	1.70	-1.13	-5.91	0	3	0	47	235.67	1	↓ MOL2 SDF SMILES Flexibase

17993190

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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)	2.26	7.23	-9.33	0	5	0	73	321.76	5	↓ MOL2 SDF SMILES Flexibase

36215827

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	3500	0.31	Binding ≤ 10μM
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPIP1_HUMAN	P30304	Dual Specificity Phosphatase Cdc25A, Human	3500	0.31	Binding ≤ 10μM
MPIP2_HUMAN	P30305	Dual Specificity Phosphatase Cdc25B, Human	3800	0.30	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)	0.91	9.24	-53.07	0	5	-1	87	354.769	4	↓ MOL2 SDF SMILES Flexibase

36338770

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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	8000	0.42	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	8000	0.42	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)	-4.48	-0.54	-57.18	1	7	-1	116	240.191	4	↓ MOL2 SDF SMILES Flexibase

36338783

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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	0.36	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	129.9	0.30	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	129.9	0.30	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)	0.08	9.39	-48.81	1	9	1	104	439.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.08	11.22	-86.62	2	9	2	106	440.5	6	↓ MOL2 SDF SMILES Flexibase

36338793

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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	406	0.28	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	158.6	0.30	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	1274	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)	-0.02	9.47	-48.7	1	9	1	104	439.492	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.02	11.29	-87.99	2	9	2	106	440.5	8	↓ MOL2 SDF SMILES Flexibase

13282108

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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)	3.40	8.46	-12.8	1	5	0	76	402.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.07	-59	0	5	-1	82	401.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	5.99	-56.23	0	5	-1	82	401.467	4	↓ MOL2 SDF SMILES Flexibase

13282110

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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)	3.40	8.45	-13.05	1	5	0	76	402.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.06	-59.07	0	5	-1	82	401.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	5.99	-55.42	0	5	-1	82	401.467	4	↓ MOL2 SDF SMILES Flexibase

13410813

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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)	1.77	6.7	-11.93	0	7	0	105	323.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	6.49	-42.88	0	7	-1	111	322.3	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	5.97	-41.17	1	7	1	106	324.316	4	↓ MOL2 SDF SMILES Flexibase

13410883

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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	6.73	-11.82	0	7	0	105	323.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.52	-43.04	0	7	-1	111	322.3	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6	-43.62	1	7	1	106	324.316	4	↓ MOL2 SDF SMILES Flexibase

26148215

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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)	3.27	6.48	-45.31	0	6	-1	86	441.208	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	7.15	-14.61	2	6	0	88	442.216	3	↓ MOL2 SDF SMILES Flexibase

26148224

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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)	2.63	6.13	-48.84	0	6	-1	86	329.339	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	6.65	-14.74	2	6	0	88	330.347	3	↓ MOL2 SDF SMILES Flexibase

58538176

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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)	3.83	6.8	-15.27	1	8	0	111	498.944	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	6.84	-54.66	0	8	-1	113	497.936	6	↓ MOL2 SDF SMILES Flexibase

58538329

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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	6.55	-55.32	0	8	-1	121	442.86	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	6.55	-17.23	1	8	0	119	443.868	4	↓ MOL2 SDF SMILES Flexibase

58538399

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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)	2.22	6.03	-51.62	0	8	-1	121	459.916	4	↓ MOL2 SDF SMILES Flexibase

58538485

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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)	4.17	8.34	-14.42	1	7	0	102	482.945	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	8.31	-54.82	0	7	-1	104	481.937	5	↓ MOL2 SDF SMILES Flexibase

58554843

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50136-1-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #1 Of 3), Other	Other	1080	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50136	Z50136	Plasmodium Falciparum (isolate FcB1 / Columbia)	1080	0.27	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.63	4.47	-24.11	0	8	0	128	437.429	0	↓ MOL2 SDF SMILES Flexibase

58555745

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.75	-5.62	-70.04	6	9	153	335.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.75	-5.88	-13.34	5	9	151	334.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.75	-5.62	-71.29	6	9	153	335.34	4	↓ MOL2 SDF SMILES Flexibase

58563819

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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	7.07	-14.33	1	7	0	102	468.918	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	7.07	-50.43	0	7	-1	104	467.91	5	↓ MOL2 SDF SMILES Flexibase

58563859

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	8.65	-57.75	0	8	-1	121	467.914	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.94	-16.24	1	8	0	118	468.922	4	↓ MOL2 SDF SMILES Flexibase

58563921

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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)	3.80	7.07	-14.29	1	7	0	102	468.918	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.11	-53.13	0	7	-1	104	467.91	5	↓ MOL2 SDF SMILES Flexibase

58568329

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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)	4.21	8.45	-12.78	1	6	0	93	452.919	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	8.45	-50.48	0	6	-1	95	451.911	4	↓ MOL2 SDF SMILES Flexibase

14243039

Analogs

14243044
38150157
38150166
43780812
49547595

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2200	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	2200	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.70	-2.18	-10.96	4	9	0	145	394.453	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	-0.69	-53.22	5	9	1	139	395.461	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	-2.17	-11.8	4	9	0	145	394.453	7	↓ MOL2 SDF SMILES Flexibase

14243041

Analogs

14243043
38150147
38150154

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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)	-0.18	-2.59	-11.14	4	10	0	154	406.439	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	-0.4	-52.87	5	10	1	149	407.447	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	-2.58	-11.93	4	10	0	154	406.439	9	↓ MOL2 SDF SMILES Flexibase

14243042

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	5500	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	5500	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)	-0.02	-1.72	-13.96	4	10	0	154	440.456	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	-1.72	-14.78	4	10	0	154	440.456	8	↓ MOL2 SDF SMILES Flexibase

14243043

Analogs

38150147
38150154
38150167
14243041

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2500	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	2500	0.28	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.88	-3.41	-11.08	4	10	0	154	392.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.88	-1.23	-52.92	5	10	1	149	393.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.88	-3.4	-11.87	4	10	0	154	392.412	7	↓ MOL2 SDF SMILES Flexibase

14243044

Analogs

38150157
38150166
49547595
14243039

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	5400	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	5400	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)	-0.34	-1.54	-10.84	4	9	0	145	408.48	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	-0.04	-52.33	5	9	1	139	409.488	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	-1.53	-11.65	4	9	0	145	408.48	7	↓ MOL2 SDF SMILES Flexibase

14243045

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	1000	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	1000	0.27	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.46	-0.17	-13.25	4	9	0	145	442.497	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	-0.18	-12.19	4	9	0	145	442.497	7	↓ MOL2 SDF SMILES Flexibase

14243046

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2200	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	2200	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)	0.52	0.27	-13.51	4	9	0	145	456.524	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	0.28	-14.43	4	9	0	145	456.524	8	↓ MOL2 SDF SMILES Flexibase

66251110

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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)	3.10	8.13	-9.31	0	3	0	47	263.296	1	↓ MOL2 SDF SMILES Flexibase

55421448

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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)	2.82	5.59	-11.18	1	6	0	82	375.428	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1460
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 = 1460 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1460&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": "1460"        

    });
</script>

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