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
Mid Mid (pH 6-8)	1.59	5.79	-89.07	1	7	-2	127	342.303	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	4.25	-18.97	2	7	0	118	344.319	2	↓ MOL2 SDF SMILES Flexibase

12405087

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RY2-1-E	Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	0.33	Functional ≤ 10μM
P2RY4-1-E	Pyrimidinergic Receptor P2Y4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	90	0.34	Functional ≤ 10μM
P2RY6-1-E	Pyrimidinergic Receptor P2Y6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RY2_MOUSE	P35383	P2Y Purinoceptor 2, Mouse	1260	0.28	Functional ≤ 10μM
P2RY2_RAT	P41232	Purinergic Receptor P2Y2, Rat	130	0.33	Functional ≤ 10μM
P2RY2_HUMAN	P41231	Purinergic Receptor P2Y2, Human	100	0.34	Functional ≤ 10μM
P2RY4_HUMAN	P51582	Pyrimidinergic Receptor P2Y4, Human	100	0.34	Functional ≤ 10μM
P2RY4_RAT	O35811	Pyrimidinergic Receptor P2Y4, Rat	2600	0.27	Functional ≤ 10μM
P2RY6_HUMAN	Q15077	Pyrimidinergic Receptor P2Y6, Human	424	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

95919217

Analogs

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Popular Name: Trilobatin Trilobatin

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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)	0.87	-6.51	-16.24	7	10	0	177	436.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-5.79	-48.75	6	10	-1	180	435.405	7	↓ MOL2 SDF SMILES Flexibase

38955119

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Popular Name: Reneilmol Reneilmol

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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	1.03	-4.57	3	3	0	61	256.386	1	↓ MOL2 SDF SMILES Flexibase

26977303

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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)	0.80	-3.2	-66.81	4	9	-1	149	407.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	-4.11	-21.84	5	9	0	146	408.403	5	↓ MOL2 SDF SMILES Flexibase

4073978

Analogs

4228285
4228286
4228287
4228288
5188397

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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)	8.52	15.89	-3.82	0	1	0	17	412.702	6	↓ MOL2 SDF SMILES Flexibase

61996991

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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

6494587

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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	9.72	-151.11	0	6	-2	90	360.369	2	↓ MOL2 SDF SMILES Flexibase

403591

Analogs

518119
3644791
20806886
713

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Popular Name: SECURININE SECURININE

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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)	1.98	7.36	-44.73	1	3	1	31	218.276	0	↓ MOL2 SDF SMILES Flexibase

4104912

Analogs

338360

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Popular Name: methyl methyl

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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)	3.07	0.41	-46.74	2	4	1	42	337.443	2	↓ MOL2 SDF SMILES Flexibase

895099

Analogs

164935

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Popular Name: L-Valine L-Valine

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.91	-1.67	-41.78	3	3	0	67	117.148	2	↓ MOL2 SDF SMILES Flexibase

13558221

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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)	6.60	13.52	-55.8	0	3	-1	57	453.687	1	↓ MOL2 SDF SMILES Flexibase

6066951

Analogs

8829465

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Popular Name: UNCARINE D UNCARINE D

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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	0.93	-39.01	2	6	1	69	369.441	2	↓ MOL2 SDF SMILES Flexibase

8829465

Analogs

1607834
4995165

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Popular Name: UNCARINE C UNCARINE 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)	2.18	8	-48.83	2	6	1	69	369.441	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	5.88	-11.23	1	6	0	68	368.433	2	↓ MOL2 SDF SMILES Flexibase

13660061

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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	8.17	-48.8	2	6	1	69	369.441	2	↓ MOL2 SDF SMILES Flexibase

266964

Analogs

2234

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Popular Name: L-Tyrosine L-Tyrosine

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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)	-1.71	1.17	-36.43	4	4	0	88	181.191	3	↓ MOL2 SDF SMILES Flexibase

49126285

Analogs

38801270

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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)	7.05	16.25	-52.85	0	3	-1	57	451.671	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.05	14.24	-9.74	1	3	0	54	452.679	5	↓ MOL2 SDF SMILES Flexibase

73032

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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)	1.51	5.75	-45.52	0	5	-1	68	239.247	6	↓ MOL2 SDF SMILES Flexibase

57171

Analogs

5183726
5906578

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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)	1.36	3.95	-55.42	0	5	-1	68	237.231	5	↓ MOL2 SDF SMILES Flexibase

12416699

Analogs

4975504

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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	2.77	-42.72	1	6	1	58	336.408	6	↓ MOL2 SDF SMILES Flexibase

388242

Analogs

3201102
12153840

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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	3.42	-55.86	0	5	-1	68	211.193	4	↓ MOL2 SDF SMILES Flexibase

18169010

Analogs

12428336

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Popular Name: Neopterin Neopterin

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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)	-2.47	-6.96	-26.59	6	9	0	158	253.218	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.01	-8.09	-55.75	5	9	-1	161	252.21	3	↓ MOL2 SDF SMILES Flexibase

6613627

Analogs

6613653
14658010

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-2-E	Glucosylceramidase (cluster #2 Of 2), Eukaryotic	Eukaryotes	8800	0.79	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_HUMAN	P04062	Beta-glucocerebrosidase, Human	8800	0.79	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.11	-8.68	-45.9	5	4	1	77	134.155	0	↓ MOL2 SDF SMILES Flexibase

19320272

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)	4.54	6.96	-30.39	1	3	1	11	256.458	9	↓ MOL2 SDF SMILES Flexibase

895103

Analogs

2389623

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Popular Name: L-Threonine L-Threonine

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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)	-3.30	-2.11	-39.77	4	4	0	88	119.12	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.30	-2.39	-45.14	3	4	-1	86	118.112	2	↓ MOL2 SDF SMILES Flexibase

901060

Analogs

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Popular Name: D-threonate D-threonate

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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)	-2.36	-6.42	-48.41	3	5	-1	100	135.095	3	↓ MOL2 SDF SMILES Flexibase

3947618

Analogs

1704333
898659
898438
1569328

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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)	2.80	6.96	-49.85	2	5	1	52	342.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	4.61	-10.4	1	5	0	51	341.407	3	↓ MOL2 SDF SMILES Flexibase

1702514

Analogs

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Popular Name: TASPINE TASPINE

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-1-E	Acetylcholinesterase (cluster #1 Of 12), Eukaryotic	Eukaryotes	540	0.32	Binding ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	153	0.35	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4180	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_HUMAN	P22303	Acetylcholinesterase, Human	540	0.32	Binding ≤ 1μM
ACES_ELEEL	O42275	Acetylcholinesterase, Eleel	330	0.34	Binding ≤ 1μM
ACES_HUMAN	P22303	Acetylcholinesterase, Human	540	0.32	Binding ≤ 10μM
ACES_ELEEL	O42275	Acetylcholinesterase, Eleel	330	0.34	Binding ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	4.18	0.43	Functional ≤ 10μM
Z80054	Z80054	Caco-2 (Colon Adenocarcinoma Cells)	153	0.35	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)	2.67	4.37	-47.92	1	7	1	83	370.381	5	↓ MOL2 SDF SMILES Flexibase

403588

Analogs

733

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Popular Name: Synephrine Synephrine

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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)	0.43	-0.72	-42.44	4	3	1	57	168.216	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	-2.17	-5.01	3	3	0	52	167.208	3	↓ MOL2 SDF SMILES Flexibase

8652493

Analogs

31157228
1531868

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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	-5.19	-52.99	5	5	1	86	265.333	7	↓ MOL2 SDF SMILES Flexibase

338275

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)	1.19	2.2	-46.94	1	4	-1	70	167.14	2	↓ MOL2 SDF SMILES Flexibase

899870

Analogs

5784598

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Popular Name: ROSMARINIC ACID ROSMARINIC ACID

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	3910	0.29	Binding ≤ 10μM
FYN-4-E	Tyrosine-protein Kinase FYN (cluster #4 Of 5), Eukaryotic	Eukaryotes	7500	0.28	Binding ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	9000	0.27	Binding ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	600	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR_HUMAN	P15121	Aldose Reductase, Human	3910	0.29	Binding ≤ 10μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	4000	0.29	Binding ≤ 10μM
FYN_HUMAN	P06241	Tyrosine-protein Kinase FYN, Human	1300	0.32	Binding ≤ 10μM
Z50594	Z50594	Mus Musculus	150	0.37	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)	1.63	2.27	-57.65	4	8	-1	147	359.31	7	↓ MOL2 SDF SMILES Flexibase

13246

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	1080	0.76	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	4090	0.69	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	470	0.81	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	4720	0.68	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	4450	0.68	Binding ≤ 10μM
Q2PCB5-2-E	Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic	Eukaryotes	3210	0.70	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	470	0.81	Binding ≤ 1μM
Q2PCB5_DICLA	Q2PCB5	Carbonic Anhydrase, Dicla	3210	0.70	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	1080	0.76	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	470	0.81	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	4450	0.68	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	4720	0.68	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	4090	0.69	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)	0.88	0.14	-48.46	2	4	-1	81	153.113	1	↓ MOL2 SDF SMILES Flexibase

388090

Analogs

32007388
32007389
32007391
32007392
32007394

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)	0.72	3.25	-44.91	1	3	-1	60	165.168	3	↓ MOL2 SDF SMILES Flexibase

332752

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	7610	0.72	Binding ≤ 10μM
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	9800	0.70	Binding ≤ 10μM
CAH12-9-E	Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic	Eukaryotes	6270	0.73	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	7790	0.72	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	6160	0.73	Binding ≤ 10μM
CAH15-1-E	Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9320	0.70	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	870	0.85	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	7280	0.72	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	6610	0.73	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	7780	0.72	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	9200	0.71	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	7130	0.72	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	5700	0.73	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	4080	0.75	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	3730	0.76	Binding ≤ 10μM
Q2PCB5-2-E	Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic	Eukaryotes	8460	0.71	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	920	0.85	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	870	0.85	Binding ≤ 1μM
Q2PCB5_DICLA	Q2PCB5	Carbonic Anhydrase, Dicla	8460	0.71	Binding ≤ 10μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	9320	0.70	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	7610	0.72	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	7280	0.72	Binding ≤ 10μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	6610	0.73	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	7780	0.72	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	3730	0.76	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	3670	0.76	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	7130	0.72	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	5700	0.73	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	4080	0.75	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	4800	0.74	Binding ≤ 10μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	7790	0.72	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	6160	0.73	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	2.22	-47.43	1	3	-1	60	137.114	1	↓ MOL2 SDF SMILES Flexibase

58258

Analogs

44201201
44201202

Draw Identity 99% 90% 80% 70%

Popular Name: Ferulic acid Ferulic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	2890	0.55	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9780	0.50	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	9430	0.50	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	2400	0.56	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	7040	0.52	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	8450	0.51	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	7410	0.51	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	9870	0.50	Binding ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	200	0.67	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	2890	0.55	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	2400	0.56	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	9870	0.50	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	7040	0.52	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	8450	0.51	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	7410	0.51	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	9780	0.50	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	9430	0.50	Binding ≤ 10μM
Z50594	Z50594	Mus Musculus	200	0.67	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)	1.25	3.5	-48.23	1	4	-1	70	193.178	3	↓ MOL2 SDF SMILES Flexibase

156386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Syringic acid Syringic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	4150	0.54	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9010	0.50	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	9140	0.50	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	3190	0.55	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	8580	0.51	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	6340	0.52	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	7550	0.51	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	7810	0.51	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	8200	0.51	Binding ≤ 10μM
Z100766-1-O	Radical Scavenging Activity (cluster #1 Of 2), Other	Other	7400	0.51	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	4150	0.54	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	3190	0.55	Binding ≤ 10μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	8580	0.51	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	8200	0.51	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	6340	0.52	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	7550	0.51	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	7810	0.51	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	9010	0.50	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	9140	0.50	Binding ≤ 10μM
Z100766	Z100766	Radical Scavenging Activity	7300	0.51	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)	1.20	2.08	-45.99	1	5	-1	79	197.166	3	↓ MOL2 SDF SMILES Flexibase

31166156

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)	-3.22	-7.12	-62.3	5	11	-1	189	424.429	7	↓ MOL2 SDF SMILES Flexibase

895034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L-Serine L-Serine

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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)	-3.67	-3.07	-34.14	4	4	0	88	105.093	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.67	-3.4	-42.43	3	4	-1	86	104.085	2	↓ MOL2 SDF SMILES Flexibase

4098599

Analogs

5707473
16082001
36378573
3983924
2243056

Draw Identity 99% 90% 80% 70%

Popular Name: Allosedamine Allosedamine

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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	-0.53	-34.8	2	2	1	24	220.336	3	↓ MOL2 SDF SMILES Flexibase

33833682

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)	-1.93	-6.71	-64.44	4	8	-1	140	277.249	6	↓ MOL2 SDF SMILES Flexibase

14263020

Analogs

38143761

Draw Identity 99% 90% 80% 70%

Popular Name: [10]-Shogaol [10]-Shogaol

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	5840	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	5840	0.31	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.37	11.41	-8.58	1	3	0	47	332.484	13	↓ MOL2 SDF SMILES Flexibase

43009609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-Gingerol 10-Gingerol

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3740	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	3740	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)	5.24	9.17	-11.96	2	4	0	67	350.499	14	↓ MOL2 SDF SMILES Flexibase

1531844

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103192-1-O	Trypanosoma Evansi (cluster #1 Of 2), Other	Other	170	0.36	Functional ≤ 10μM
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	82	0.38	Functional ≤ 10μM
Z50460-1-O	Leishmania Major (cluster #1 Of 4), Other	Other	8900	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50460	Z50460	Leishmania Major	8900	0.27	Functional ≤ 10μM
Z50420	Z50420	Trypanosoma Brucei Brucei	23	0.41	Functional ≤ 10μM
Z103192	Z103192	Trypanosoma Evansi	170	0.36	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)	3.32	6.87	-13.68	2	5	0	76	356.418	9	↓ MOL2 SDF SMILES Flexibase

13377892

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)	2.62	1.41	-13.39	4	6	0	99	376.449	10	↓ MOL2 SDF SMILES Flexibase

8234282

Analogs

30726969
49538667
49538668
49586678
49586679

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102380-1-O	Ileum (cluster #1 Of 3), Other	Other	1490	0.54	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102380	Z102380	Ileum	1490	0.54	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)	5.17	3.16	-0.23	0	0	0	0	204.357	0	↓ MOL2 SDF SMILES Flexibase

967593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ALPHA-TERPINENE ALPHA-TERPINENE

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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)	3.36	2.28	-1.21	0	0	0	0	136.238	1	↓ MOL2 SDF SMILES Flexibase

1532777

Analogs

13523661

Draw Identity 99% 90% 80% 70%

Popular Name: cinnamaldehyde cinnamaldehyde

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-2-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	6500	0.73	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1_HUMAN	O75762	Transient Receptor Potential Cation Channel Subfamily A Member 1, Human	6500	0.73	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	5.49	-7.64	0	1	0	17	132.162	2	↓ MOL2 SDF SMILES Flexibase

895934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Phenylethanol 2-Phenylethanol

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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)	1.49	2.6	-3.48	1	1	0	20	122.167	2	↓ MOL2 SDF SMILES Flexibase

968246

Analogs

1736679

Draw Identity 99% 90% 80% 70%

Popular Name: p-CyMene p-CyMene

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	8000	0.71	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81034	Z81034	A2780 (Ovarian Carcinoma Cells)	9000	0.71	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	2.32	-1.68	0	0	0	0	134.222	1	↓ MOL2 SDF SMILES Flexibase

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations