ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.95	15.67	-113.36	5	14	2	174	826.988	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.95	13.11	-44.5	4	14	1	172	825.98	10	↓ MOL2 SDF SMILES Flexibase

8829484

Analogs

14980286

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Popular Name: Corosolic acid Corosolic acid

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.87	-0.58	-55.88	2	4	-1	80	471.702	1	↓ MOL2 SDF SMILES Flexibase

70691794

Analogs

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Popular Name: Aconine Aconine

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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	-3.08	-28.4	6	10	1	143	500.609	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.15	-3.82	-9.52	5	10	0	141	499.601	6	↓ MOL2 SDF SMILES Flexibase

70454883

Analogs

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Popular Name: Peimisine Peimisine

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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)	4.57	8.73	-48.57	3	4	1	63	428.637	0	↓ MOL2 SDF SMILES Flexibase

30727228

Analogs

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Popular Name: Peiminine Peiminine

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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	8.59	-41.5	3	4	1	62	430.653	0	↓ MOL2 SDF SMILES Flexibase

8234364

Analogs

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Popular Name: Peimine Peimine

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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	-4.97	-40.71	4	4	1	65	432.669	0	↓ MOL2 SDF SMILES Flexibase

8214722

Analogs

8143844
8143848

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Popular Name: Solasodine Solasodine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-3-E	Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic	Eukaryotes	207	0.31	Binding ≤ 10μM
ERG2-1-F	C-8 Sterol Isomerase (cluster #1 Of 2), Fungal	Fungi	1170	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	207	0.31	Binding ≤ 1μM
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	1170	0.28	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	207	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)	5.73	-2.49	-38.24	3	3	1	46	414.654	0	↓ MOL2 SDF SMILES Flexibase

14243816

Analogs

40163309
40163310
8143796
8214769

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Popular Name: Fusidic Acid Fusidic Acid

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.95	11.02	-54.17	2	6	-1	107	515.711	6	↓ MOL2 SDF SMILES Flexibase

8216695

Analogs

8143490
8214770
8101080

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Popular Name: mycin mycin

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-5.40	-17	-152.37	20	19	3	343	586.62	11	↓ MOL2 SDF SMILES Flexibase

53255716

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)	-5.46	-18.57	-236.65	17	14	3	267	457.501	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.46	-19.03	-140.4	16	14	2	266	456.493	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.46	-19.36	-51.39	15	14	1	264	455.485	6	↓ MOL2 SDF SMILES Flexibase

56870809

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)	-4.69	-9.69	-283.23	16	12	4	223	451.565	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.69	-12.06	-7.08	12	12	0	214	447.533	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.69	-11.7	-47.29	13	12	1	215	448.541	6	↓ MOL2 SDF SMILES Flexibase

53132258

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100263-1-O	Ribosomal RNA A-site (cluster #1 Of 1), Other	Other	1400	0.25	Binding ≤ 10μM
Z50212-7-O	Escherichia Coli (cluster #7 Of 7), Other	Other	400	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100263	Z100263	Ribosomal RNA A-site	1400	0.25	Binding ≤ 10μM
Z50212	Z50212	Escherichia Coli	40	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-5.82	-21.35	-307.83	20	15	4	295	487.551	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.82	-22.1	-130.72	18	15	2	292	485.535	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.82	-22.05	-114.94	18	15	2	292	485.535	6	↓ MOL2 SDF SMILES Flexibase

98214856

Analogs

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Popular Name: FDA FDA

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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)	2.94	11.44	-51.32	5	17	1	228	863.072	14	↓ MOL2 SDF SMILES Flexibase

60183170

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)	-6.04	-26.04	-287.82	22	19	4	354	619.666	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-6.04	-26.87	-103	20	19	2	351	617.65	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-6.04	-27.16	-58.78	19	19	1	349	616.642	9	↓ MOL2 SDF SMILES Flexibase

96095661

Analogs

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Popular Name: FDA FDA

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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)	3.12	5.64	-83.25	7	16	2	202	837.102	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	3.04	-41.3	6	16	1	198	836.094	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	0.64	-18.36	5	16	0	196	835.086	12	↓ MOL2 SDF SMILES Flexibase

8214483

Analogs

8101057
8101058
8101059

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Popular Name: Amikacin Amikacin

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-5.97	-22.77	-292.18	21	18	4	338	589.64	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.97	-23.91	-124.54	19	18	2	335	587.624	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.97	-24.28	-67.86	18	18	1	334	586.616	10	↓ MOL2 SDF SMILES Flexibase

43860492

Analogs

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Popular Name: Hygromycin B Hygromycin B

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-5.41	-18.81	-175.28	16	16	3	280	530.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.41	-20.34	-21.26	13	16	0	272	527.524	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.41	-19.02	-46.15	14	16	1	277	528.532	6	↓ MOL2 SDF SMILES Flexibase

43860491

Analogs

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Popular Name: Hygromycin B Hygromycin B

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-5.41	-18.91	-195.25	16	16	3	280	530.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.41	-19.12	-48.75	14	16	1	277	528.532	6	↓ MOL2 SDF SMILES Flexibase

8214681

Analogs

8214760
8143632

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Popular Name: Streptomycin Streptomycin

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-5.28	-14.78	-150.46	19	19	3	339	584.604	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.28	-16.18	-95.14	18	19	2	335	583.596	11	↓ MOL2 SDF SMILES Flexibase

71928291

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)	-6.11	-24.77	-306.19	23	19	4	360	618.682	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-6.11	-25.55	-104.45	21	19	2	356	616.666	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-6.11	-25.23	-202.53	22	19	3	358	617.674	9	↓ MOL2 SDF SMILES Flexibase

8214692

Analogs

8101191
8101192

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Popular Name: Tobramycin Tobramycin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100263-1-O	Ribosomal RNA A-site (cluster #1 Of 1), Other	Other	1500	0.25	Binding ≤ 10μM
Q77YF8-1-V	Human Immunodeficiency Virus Type 1 REV (cluster #1 Of 1), Viral	Viruses	4110	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100263	Z100263	Ribosomal RNA A-site	1500	0.25	Binding ≤ 10μM
Q77YF8_9HIV1	Q77YF8	Human Immunodeficiency Virus Type 1 REV, 9hiv1	4110	0.24	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-5.70	-18.36	-415.88	20	14	5	276	472.56	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.70	-19.41	-127.49	17	14	2	271	469.536	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.70	-19.38	-111.17	17	14	2	271	469.536	6	↓ MOL2 SDF SMILES Flexibase

96006016

Analogs

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Popular Name: Roxithromycin Roxithromycin

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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)	2.77	5.01	-43.01	6	17	1	218	838.066	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	2.66	-18.47	5	17	0	217	837.058	13	↓ MOL2 SDF SMILES Flexibase

94313219

Analogs

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Popular Name: Rifampicin Rifampicin

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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	7.36	-47.87	7	16	1	221	823.961	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	5.8	-46.01	5	16	-1	223	821.945	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	4.91	-16.84	6	16	0	220	822.953	5	↓ MOL2 SDF SMILES Flexibase

85534336

Analogs

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Popular Name: Erythromycin Erythromycin

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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)	2.28	4.93	-45.45	6	14	1	195	734.945	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	2.55	-18.81	5	14	0	194	733.937	7	↓ MOL2 SDF SMILES Flexibase

52981502

Analogs

43562156
15449299

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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)	-3.70	-7.08	-278.13	15	12	4	212	479.619	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.70	-9.96	-44.02	12	12	1	201	476.595	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.70	-10.27	-5.97	11	12	0	200	475.587	8	↓ MOL2 SDF SMILES Flexibase

9574770

Analogs

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Popular Name: Ketek Ketek

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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)	3.70	18.2	-56.39	2	15	1	173	813.026	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	15.86	-27.88	1	15	0	172	812.018	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	18.68	-93.71	3	15	2	174	814.034	11	↓ MOL2 SDF SMILES Flexibase

85534098

Analogs

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Popular Name: Clarithromycin Clarithromycin

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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)	2.90	6.33	-44.52	5	14	1	184	748.972	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	3.9	-17.75	4	14	0	183	747.964	8	↓ MOL2 SDF SMILES Flexibase

68247544

Analogs

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Popular Name: INT-767 INT-767

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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)	2.75	4.21	-42.67	2	6	-1	107	471.68	6	↓ MOL2 SDF SMILES Flexibase

85531672

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)	6.19	5.82	-5.25	4	4	0	81	476.742	4	↓ MOL2 SDF SMILES Flexibase

28536264

Analogs

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Popular Name: Ginkgolide C Ginkgolide C

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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)	-3.29	-1.15	-27.55	4	11	0	169	440.401	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.29	1.12	-30.6	3	11	0	172	439.393	1	↓ MOL2 SDF SMILES Flexibase

33359859

Analogs

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Popular Name: ginkgolide a ginkgolide a

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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)	-3.29	-2.89	-28.1	4	11	0	169	440.401	1	↓ MOL2 SDF SMILES Flexibase

8552017

Analogs

31970581
35566831
35566833
4245649
4245650

Draw Identity 99% 90% 80% 70%

Popular Name: ginkgolide b ginkgolide b

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLRA1-1-E	Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2900	0.26	Binding ≤ 10μM
GLRA2-1-E	Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.25	Binding ≤ 10μM
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	180	0.31	Binding ≤ 10μM
PTAFR-2-E	Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	740	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	128	0.32	Binding ≤ 1μM
GLRA1_HUMAN	P23415	Glycine Receptor Subunit Alpha-1, Human	1700	0.27	Binding ≤ 10μM
GLRA2_HUMAN	P23416	Glycine Receptor Subunit Alpha-2, Human	3700	0.25	Binding ≤ 10μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	128	0.32	Binding ≤ 10μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	740	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)	-2.38	-3.74	-19.56	3	10	0	148	424.402	1	↓ MOL2 SDF SMILES Flexibase

96023493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ginkgolide B Ginkgolide B

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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)	-2.38	0.67	-23.54	3	10	0	149	424.402	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.38	1.77	-68.08	2	10	-1	152	423.394	1	↓ MOL2 SDF SMILES Flexibase

95542869

Analogs

Draw Identity 99% 90% 80% 70%

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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)	-1.45	-10.82	-19.61	8	16	0	236	682.672	10	↓ MOL2 SDF SMILES Flexibase

44359935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mulberroside A Mulberroside A

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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)	-0.85	-14.98	-16.79	10	14	0	239	568.528	8	↓ MOL2 SDF SMILES Flexibase

72129809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-191664 LS-191664

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.39	2.67	-7.03	6	8	0	140	622.884	7	↓ MOL2 SDF SMILES Flexibase

49852137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ginsenoside Rh1 Ginsenoside Rh1

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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)	4.48	-0.09	-7.37	7	9	0	160	638.883	7	↓ MOL2 SDF SMILES Flexibase

96085900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ginsenoside Rg3 Ginsenoside Rg3

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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)	3.69	-3.92	-14.17	9	13	0	219	785.025	10	↓ MOL2 SDF SMILES Flexibase

49722871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ginsenoside F1 Ginsenoside F1

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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)	4.48	-0.96	-11.12	7	9	0	160	638.883	7	↓ MOL2 SDF SMILES Flexibase

82092694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Panaxatriol Panaxatriol

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.07	7.4	-4.39	3	4	0	70	476.742	1	↓ MOL2 SDF SMILES Flexibase

97978537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cycloastragenol Cycloastragenol

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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)	4.19	4.91	-5.62	4	5	0	90	490.725	2	↓ MOL2 SDF SMILES Flexibase

8234328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Paeoniflorin Paeoniflorin

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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)	0.04	-13.56	-15.43	5	11	0	164	480.466	7	↓ MOL2 SDF SMILES Flexibase

8221384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: brassinolide brassinolide

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	4.25	-12.09	4	6	0	107	480.686	5	↓ MOL2 SDF SMILES Flexibase

49898792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isoacteoside Isoacteoside

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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)	-0.23	-8.09	-24.49	9	15	0	245	624.592	11	↓ MOL2 SDF SMILES Flexibase

8234351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Verbascoside Verbascoside

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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	-18.8	-24.27	9	15	0	245	624.592	11	↓ MOL2 SDF SMILES Flexibase

85504689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Echinacoside Echinacoside

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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)	-2.15	-15.03	-26.39	12	20	0	324	786.733	14	↓ MOL2 SDF SMILES Flexibase

8220548

Analogs

8214788

Draw Identity 99% 90% 80% 70%

Popular Name: Ajmaline Ajmaline

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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)	2.56	-9.81	-6.77	2	4	0	46	326.44	1	↓ MOL2 SDF SMILES Flexibase

85537078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: vin- vin-

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.24	13.24	-13.25	2	12	0	134	816.943	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.24	15.79	-51.47	3	12	1	135	817.951	10	↓ MOL2 SDF SMILES Flexibase

8143614

Analogs

8214757
8214758
8214759
15449114
15449116

Draw Identity 99% 90% 80% 70%

Popular Name: Ouabain Ouabain

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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)	-2.18	-13.34	-21.48	8	12	0	206	584.659	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = mce
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'mce' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "catalog.name": "mce"        

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