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ZINC Item

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32070844

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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	10.17	-60.15	0	5	-1	61	347.423	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	10.6	-24.87	1	5	0	59	348.431	3	↓ MOL2 SDF SMILES Flexibase

33817879

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	13	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	13	0.30	Binding ≤ 1μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	13	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)	3.17	17.71	-94.55	2	6	1	66	505.658	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	15.45	-46.22	1	6	0	65	504.65	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	16.7	-59.35	1	6	0	65	504.65	8	↓ MOL2 SDF SMILES Flexibase

45411771

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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)	3.64	10.34	-13.68	1	4	0	46	357.504	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	10.81	-39.1	2	4	1	48	358.512	7	↓ MOL2 SDF SMILES Flexibase

50663119

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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	4.09	-14.74	2	6	0	76	302.359	5	↓ MOL2 SDF SMILES Flexibase

36126980

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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)	1.37	5.54	-14.96	1	4	0	46	217.272	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	5.97	-35.93	2	4	1	48	218.28	4	↓ MOL2 SDF SMILES Flexibase

36127170

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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)	2.58	7.29	-20.76	1	5	0	63	347.415	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	7.73	-44.55	2	5	1	65	348.423	7	↓ MOL2 SDF SMILES Flexibase

20236841

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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)	0.39	2.99	-48.83	3	3	1	45	148.189	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	2.62	-9.63	2	3	0	43	147.181	1	↓ MOL2 SDF SMILES Flexibase

20236844

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32005974
32006785
33724543

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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)	0.19	3.69	-52.46	3	3	1	45	162.216	2	↓ MOL2 SDF SMILES Flexibase

20236847

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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)	0.50	7.33	-42.24	3	3	1	45	238.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	7.03	-6.87	2	3	0	43	237.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	7.83	-117.72	4	3	2	46	239.322	3	↓ MOL2 SDF SMILES Flexibase

20236850

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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)	0.50	7.33	-42.21	3	3	1	45	238.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	6.94	-8.53	2	3	0	43	237.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	7.84	-117.7	4	3	2	46	239.322	3	↓ MOL2 SDF SMILES Flexibase

20236852

Analogs

32005974
32005977
32006785
33724543

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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)	0.46	4.47	-50.78	3	3	1	45	176.243	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	4.89	-95.91	4	3	2	46	177.251	3	↓ MOL2 SDF SMILES Flexibase

53508148

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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)	2.95	8.13	-14.62	1	5	0	56	345.399	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	8.6	-37.23	2	5	1	57	346.407	7	↓ MOL2 SDF SMILES Flexibase

53508169

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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	10.54	-15.4	0	6	0	56	397.5	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	11.01	-41.01	1	6	1	57	398.508	6	↓ MOL2 SDF SMILES Flexibase

53508172

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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	10.6	-15.52	0	6	0	56	397.5	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	11.07	-41.24	1	6	1	57	398.508	6	↓ MOL2 SDF SMILES Flexibase

53508181

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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)	3.79	12.18	-14.46	0	5	0	47	381.501	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	12.62	-38.73	1	5	1	48	382.509	6	↓ MOL2 SDF SMILES Flexibase

53508184

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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)	3.79	12.18	-14.48	0	5	0	47	381.501	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	12.62	-38.73	1	5	1	48	382.509	6	↓ MOL2 SDF SMILES Flexibase

53508509

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25108895

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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)	2.48	8.18	-12.42	1	5	0	56	341.436	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.65	-35.49	2	5	1	57	342.444	7	↓ MOL2 SDF SMILES Flexibase

53508613

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25108895

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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)	2.86	9.15	-12.32	1	5	0	56	355.463	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	9.62	-35.26	2	5	1	57	356.471	8	↓ MOL2 SDF SMILES Flexibase

53508631

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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)	2.81	9.28	-11.69	1	5	0	56	355.463	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.76	-35.85	2	5	1	57	356.471	8	↓ MOL2 SDF SMILES Flexibase

53508708

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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)	3.46	9.47	-12.15	1	5	0	56	355.463	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	9.95	-35.98	2	5	1	57	356.471	8	↓ MOL2 SDF SMILES Flexibase

53508785

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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	10.33	-12.84	0	4	0	38	396.335	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	10.81	-36.89	1	4	1	39	397.343	5	↓ MOL2 SDF SMILES Flexibase

53508852

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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)	2.46	8.17	-12.4	1	5	0	56	341.436	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	8.64	-35.14	2	5	1	57	342.444	7	↓ MOL2 SDF SMILES Flexibase

53508855

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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)	3.31	10.09	-11.5	1	5	0	56	369.49	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	10.56	-35.77	2	5	1	57	370.498	9	↓ MOL2 SDF SMILES Flexibase

53508932

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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	8.67	-12.6	1	5	0	56	341.436	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	9.14	-35.62	2	5	1	57	342.444	7	↓ MOL2 SDF SMILES Flexibase

53508934

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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)	3.44	9.47	-12.33	1	5	0	56	355.463	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	9.95	-35.41	2	5	1	57	356.471	8	↓ MOL2 SDF SMILES Flexibase

53509230

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26371028

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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)	2.63	10.14	-13.88	1	6	0	64	341.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	10.61	-42.63	2	6	1	65	342.448	6	↓ MOL2 SDF SMILES Flexibase

53509233

Analogs

26371028

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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)	2.63	10.05	-14.18	1	6	0	64	341.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	10.52	-43.04	2	6	1	65	342.448	6	↓ MOL2 SDF SMILES Flexibase

53509456

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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)	1.72	7.67	-12.73	1	6	0	67	346.456	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	8.15	-34.5	2	6	1	68	347.464	5	↓ MOL2 SDF SMILES Flexibase

53509458

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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)	1.72	7.66	-13.07	1	6	0	67	346.456	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	8.13	-34.3	2	6	1	68	347.464	5	↓ MOL2 SDF SMILES Flexibase

53551277

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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)	2.63	7.3	-24.68	1	7	0	92	328.353	4	↓ MOL2 SDF SMILES Flexibase

62284218

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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)	3.19	7.54	-17.92	1	6	0	65	375.425	7	↓ MOL2 SDF SMILES Flexibase

62284259

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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	10.06	-19.06	1	6	0	67	382.489	6	↓ MOL2 SDF SMILES Flexibase

62285631

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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	9.31	-42.79	2	6	1	54	396.54	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	6.93	-12.54	1	6	0	53	395.532	5	↓ MOL2 SDF SMILES Flexibase

62285906

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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)	3.35	10.7	-16.6	1	6	0	67	388.537	6	↓ MOL2 SDF SMILES Flexibase

62298484

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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)	4.12	9.54	-17.76	2	6	0	76	382.489	6	↓ MOL2 SDF SMILES Flexibase

12042019

Analogs

33724502
33960842
33960844
33960846
576879

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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)	6.25	16.02	-27.95	0	6	0	59	440.51	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.25	2.47	-34.5	1	6	1	61	441.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.25	2.68	-66.59	2	6	2	62	442.526	5	↓ MOL2 SDF SMILES Flexibase

36634457

Analogs

47822573

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Popular Name: isopropyl isopropyl

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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	8.69	-9.24	0	4	0	44	250.323	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	9.17	-32.23	1	4	1	45	251.331	5	↓ MOL2 SDF SMILES Flexibase

12538690

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)	3.20	9.62	-13.3	0	4	0	43	284.369	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	9.99	-27.73	1	4	1	44	285.377	2	↓ MOL2 SDF SMILES Flexibase

12539505

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)	4.35	12.14	-11.6	0	3	0	34	318.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	12.61	-37.81	1	3	1	36	319.409	4	↓ MOL2 SDF SMILES Flexibase

62510587

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)	2.35	7.61	-14.26	2	5	0	67	327.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.99	-29.98	3	5	1	68	328.436	5	↓ MOL2 SDF SMILES Flexibase

62525410

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)	1.79	10.26	-15.36	0	5	0	61	294.358	2	↓ MOL2 SDF SMILES Flexibase

13281711

Analogs

26371755
26372516
26372720

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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)	3.17	9.87	-10.85	0	3	0	34	268.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	10.35	-36.27	1	3	1	36	269.349	4	↓ MOL2 SDF SMILES Flexibase

23023779

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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)	4.06	11.91	-20.35	1	5	0	63	387.464	6	↓ MOL2 SDF SMILES Flexibase

23366846

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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)	2.04	7.93	-16.66	1	6	0	59	378.476	6	↓ MOL2 SDF SMILES Flexibase

68849424

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)	2.10	8.58	-13.8	2	6	0	81	368.462	7	↓ MOL2 SDF SMILES Flexibase

57932393

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)	4.11	12.6	-20.96	0	6	0	50	398.466	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	13.06	-34.73	1	6	1	51	399.474	3	↓ MOL2 SDF SMILES Flexibase

57932397

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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)	4.11	12.3	-19.04	0	6	0	50	398.466	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	12.88	-33.02	1	6	1	51	399.474	3	↓ MOL2 SDF SMILES Flexibase

57934963

Analogs

26371633

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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)	3.62	11.22	-12.96	0	5	0	41	386.908	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	11.7	-41.02	1	5	1	42	387.916	4	↓ MOL2 SDF SMILES Flexibase

57934986

Analogs

26372908
26372910

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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)	3.17	8.5	-14.11	2	6	0	76	368.462	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	8.97	-36.1	3	6	1	77	369.47	7	↓ MOL2 SDF SMILES Flexibase

57935001

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)	2.27	9.74	-12.28	1	8	0	90	384.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	10.22	-42.22	2	8	1	91	385.473	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12204
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 = 12204 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12204&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": "12204"        

    });
</script>

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