Compound detail

SMILES: O=C(NN/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)[C@H]1COc2ccccc2O1

Formula: C25H18ClN3O5 | MW: 475.8880000000002

LogP: 3.3287000000000013 | TPSA: 96.97000000000001

HBA/HBD: 6/2 | RotB: 4

InChIKey: OMSUOGHKOWWGHU-BRBKRDGESA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Hydrazine Clear highlight

Bio motif

Acrylamide Catechol Michael acceptor Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×4 Aza-Michael acceptor H-bond acceptor N H-bond acceptor O ×5 H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base Michael acceptor (extended) Metal chelator ×3 P-gp efflux flag

Functional group

Carbonyl ×3 Amide ×3 Tertiary amine Lactam ×2 Chlorine Aryl ether ×2 Imide Enone Hydrazine Ether ×2 Alkene

Ring system

Benzene ×3 Benzodioxane

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.692884	-
DOCK_BASE_INTER_RANK	-0.765850	-
DOCK_BASE_INTER_RANK	-0.636156	-
DOCK_BASE_INTER_RANK	-0.497561	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	18.000000	-
DOCK_CLASH_COUNT	18.000000	-
DOCK_CLASH_COUNT	22.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	6.530132	-
DOCK_FINAL_RANK	7.405573	-
DOCK_FINAL_RANK	5.899869	-
DOCK_FINAL_RANK	7.030621	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO26	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.662544	-
DOCK_MAX_CLASH_OVERLAP	0.657208	-
DOCK_MAX_CLASH_OVERLAP	0.657215	-
DOCK_MAX_CLASH_OVERLAP	0.662473	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	8	-
DOCK_PRE_RANK	5.872164	-
DOCK_PRE_RANK	6.578653	-
DOCK_PRE_RANK	5.126581	-
DOCK_PRE_RANK	6.394888	-
DOCK_PRIMARY_POSE_ID	2937	-
DOCK_PRIMARY_POSE_ID	17228	-
DOCK_PRIMARY_POSE_ID	38261	-
DOCK_PRIMARY_POSE_ID	49284	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T02	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T09	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T16	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:TRP47;B:TYR162;B:VAL30;B:VAL31;B:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ARG74;A:ASN91;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397	-
DOCK_SCAFFOLD	O=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1	-
DOCK_SCAFFOLD	O=C1C(=CNN=CC2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1	-
DOCK_SCAFFOLD	O=C1C(=CNN=CC2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1	-
DOCK_SCAFFOLD	O=C(NNC=C1C(=O)N(c2ccccc2)C(=O)c2ccccc21)C1COc2ccccc2O1	-
DOCK_SCORE	-22.722300	-
DOCK_SCORE	-23.772900	-
DOCK_SCORE	-22.625500	-
DOCK_SCORE	-19.587400	-
DOCK_SCORE_INTER	-23.558100	-
DOCK_SCORE_INTER	-26.038900	-
DOCK_SCORE_INTER	-21.629300	-
DOCK_SCORE_INTER	-16.917100	-
DOCK_SCORE_INTER_KCAL	-5.626758	-
DOCK_SCORE_INTER_KCAL	-6.219287	-
DOCK_SCORE_INTER_KCAL	-5.166072	-
DOCK_SCORE_INTER_KCAL	-4.040582	-
DOCK_SCORE_INTER_NORM	-0.692884	-
DOCK_SCORE_INTER_NORM	-0.765850	-
DOCK_SCORE_INTER_NORM	-0.636156	-
DOCK_SCORE_INTER_NORM	-0.497561	-
DOCK_SCORE_INTRA	0.835817	-
DOCK_SCORE_INTRA	2.266020	-
DOCK_SCORE_INTRA	-0.996210	-
DOCK_SCORE_INTRA	-2.670290	-
DOCK_SCORE_INTRA_KCAL	0.199632	-
DOCK_SCORE_INTRA_KCAL	0.541230	-
DOCK_SCORE_INTRA_KCAL	-0.237941	-
DOCK_SCORE_INTRA_KCAL	-0.637788	-
DOCK_SCORE_INTRA_NORM	0.024583	-
DOCK_SCORE_INTRA_NORM	0.066648	-
DOCK_SCORE_INTRA_NORM	-0.029300	-
DOCK_SCORE_INTRA_NORM	-0.078538	-
DOCK_SCORE_KCAL	-5.427130	-
DOCK_SCORE_KCAL	-5.678062	-
DOCK_SCORE_KCAL	-5.404010	-
DOCK_SCORE_KCAL	-4.678372	-
DOCK_SCORE_NORM	-0.668302	-
DOCK_SCORE_NORM	-0.699202	-
DOCK_SCORE_NORM	-0.665457	-
DOCK_SCORE_NORM	-0.576099	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T09_top1000.sdf	-
DOCK_SOURCE_FILE	results_T16_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
DOCK_SOURCE_FORMULA	C25H18ClN3O5	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_LOGP	3.328700	-
DOCK_SOURCE_LOGP	4.169000	-
DOCK_SOURCE_LOGP	4.169000	-
DOCK_SOURCE_LOGP	3.328700	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_MW	475.888000	-
DOCK_SOURCE_NAME	Z31287542	-
DOCK_SOURCE_NAME	Z31287542	-
DOCK_SOURCE_NAME	Z31287542	-
DOCK_SOURCE_NAME	Z31287542	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	96.970000	-
DOCK_SOURCE_TPSA	100.460000	-
DOCK_SOURCE_TPSA	100.460000	-
DOCK_SOURCE_TPSA	96.970000	-
DOCK_STRAIN_DELTA	22.966135	-
DOCK_STRAIN_DELTA	25.782002	-
DOCK_STRAIN_DELTA	24.888129	-
DOCK_STRAIN_DELTA	22.595554	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T09	-
DOCK_TARGET	T16	-
DOCK_TARGET	T20	-
EXACT_MASS	475.09349835599994	Da
FORMULA	C25H18ClN3O5	-
HBA	6	-
HBD	2	-
LOGP	3.3287000000000013	-
MOL_WEIGHT	475.8880000000002	g/mol
QED_SCORE	0.3411629153479531	-
ROTATABLE_BONDS	4	-
TPSA	96.97000000000001	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T16	T16	dockmulti_91311c650f2e_T16	8 native pose available	5.89986896379423	-22.6255	9	0.75	-	Best pose
T02	T02	dockmulti_91311c650f2e_T02	4 native pose available	6.530132027936067	-22.7223	17	0.81	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	8 native pose available	7.030621033527575	-19.5874	8	1.00	-	Best pose
T09	T09	dockmulti_91311c650f2e_T09	4 native pose available	7.40557271192198	-23.7729	10	0.48	-	Best pose

T16 — T16 8 poses · report dockmulti_91311c650f2e_T16

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
3620	5.89986896379423	-0.636156	-22.6255	4	14	9	0.75	-	-	-	-	no	geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 24.9	Open pose
3622	10.026083422237273	-0.527151	-19.0219	3	17	10	0.83	-	-	-	-	yes	excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 24.9	Open pose
3615	10.322010401358188	-0.729279	-25.6304	3	12	5	0.42	-	-	-	-	yes	excluded; geometry warning; 21 clashes; 2 protein clashes; high strain Δ 36.4	Open pose
3617	11.726370843992346	-0.577184	-21.338	3	12	6	0.50	-	-	-	-	yes	excluded; geometry warning; 20 clashes; 2 protein clashes; high strain Δ 47.7	Open pose
3618	12.200308078047255	-0.603905	-20.8763	2	12	7	0.58	-	-	-	-	yes	excluded; geometry warning; 22 clashes; 3 protein clashes; high strain Δ 33.7	Open pose
3621	12.280443159725175	-0.586321	-19.2892	3	15	10	0.83	-	-	-	-	yes	excluded; geometry warning; 22 clashes; 4 protein clashes; high strain Δ 22.6	Open pose
3619	62.965690083170685	-0.596125	-18.0105	3	13	10	0.83	-	-	-	-	yes	excluded; geometry warning; 22 clashes; 4 protein clashes	Open pose
3616	63.3764129924983	-0.692063	-22.9968	5	15	8	0.67	-	-	-	-	yes	excluded; geometry warning; 19 clashes; 3 protein clashes	Open pose

T02 — T02 4 poses · report dockmulti_91311c650f2e_T02

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2937	6.530132027936067	-0.692884	-22.7223	2	20	17	0.81	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 10 protein contact clashes; high strain Δ 23.0	Open pose
2936	8.096065985138779	-0.766298	-27.4862	5	13	9	0.43	0.00	0.00	0.00	-	yes	excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 43.2	Open pose
2939	8.94593884201399	-0.702023	-22.7935	2	17	15	0.71	0.20	0.20	0.20	-	yes	excluded; geometry warning; 21 clashes; 2 protein clashes; high strain Δ 24.0	Open pose
2938	58.979029685137704	-0.732099	-25.7756	3	19	16	0.76	0.00	0.00	0.00	-	yes	excluded; geometry warning; 22 clashes; 1 protein clash	Open pose

T20 — T20 8 poses · report dockmulti_91311c650f2e_T20

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2319	7.030621033527575	-0.497561	-19.5874	3	10	8	1.00	0.50	1.00	1.00	-	no	geometry warning; 22 clashes; 8 protein contact clashes; high strain Δ 22.6	Open pose
2321	7.821268715234604	-0.56543	-18.2181	4	14	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 26.6	Open pose
2320	8.200750362447923	-0.626134	-21.64	4	10	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 23.7	Open pose
2324	9.303553988140843	-0.570855	-17.4139	6	11	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 28.6	Open pose
2325	9.343592717617241	-0.463126	-17.2285	7	10	6	0.75	1.00	1.00	1.00	-	yes	excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 24.2	Open pose
2322	9.681178854122189	-0.568403	-17.123	5	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 29.5	Open pose
2318	60.764526617578326	-0.774059	-26.3588	6	11	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 20 clashes; 3 protein clashes	Open pose
2323	61.06594495718608	-0.494713	-17.6419	5	11	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 20 clashes; 3 protein clashes	Open pose

T09 — T09 4 poses · report dockmulti_91311c650f2e_T09

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2031	7.40557271192198	-0.76585	-23.7729	6	14	10	0.48	0.00	0.00	0.00	-	no	geometry warning; 18 clashes; 12 protein contact clashes; high strain Δ 25.8	Open pose
2032	7.725852488064335	-0.670348	-22.7887	3	14	12	0.57	0.29	0.17	0.17	-	yes	excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 24.7	Open pose
2033	7.999189299479124	-0.631135	-20.882	4	11	7	0.33	0.00	0.00	0.00	-	yes	excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 33.1	Open pose
2030	58.47909839491048	-0.692149	-20.8623	3	14	12	0.57	0.43	0.33	0.33	-	yes	excluded; geometry warning; 19 clashes; 1 protein clash	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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⚗ AI Structural Analysis

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Edit compound

Z31287542

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis