Compound detail

SMILES: O/C(=N\N=C/c1ccc(O)c(O)c1)c1ccc(CSc2cccc3cccnc23)cc1

Formula: C24H19N3O3S | MW: 429.50100000000015

LogP: 5.277000000000005 | TPSA: 98.30000000000001

HBA/HBD: 6/3 | RotB: 6

InChIKey: LPMTXYXHUWBBOH-WGARJPEWSA-N

Recognized patterns

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

Highlighted: 1 pattern Phenol Clear highlight

Bio motif

Catechol H-bond acceptor N ×3 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Phenol ×2 Sulfide Imine ×2

Ring system

Benzene ×3 Pyridine Quinoline

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.947142	-
DOCK_BASE_INTER_RANK	-0.716454	-
DOCK_BASE_INTER_RANK	-1.037650	-
DOCK_BASE_INTER_RANK	-0.798773	-
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	16.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	5.708932	-
DOCK_FINAL_RANK	7.021055	-
DOCK_FINAL_RANK	6.956348	-
DOCK_FINAL_RANK	5.571597	-
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:ALA111	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY235	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::C:ARG228	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP330	1	-
DOCK_IFP::C:GLY197	1	-
DOCK_IFP::C:GLY286	1	-
DOCK_IFP::C:LEU227	1	-
DOCK_IFP::C:LEU332	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE198	1	-
DOCK_IFP::C:PHE230	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	0.639898	-
DOCK_MAX_CLASH_OVERLAP	0.697916	-
DOCK_MAX_CLASH_OVERLAP	0.640128	-
DOCK_MAX_CLASH_OVERLAP	0.640786	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	8	-
DOCK_PRE_RANK	4.570990	-
DOCK_PRE_RANK	5.832461	-
DOCK_PRE_RANK	5.859563	-
DOCK_PRE_RANK	4.684327	-
DOCK_PRIMARY_POSE_ID	2810	-
DOCK_PRIMARY_POSE_ID	27193	-
DOCK_PRIMARY_POSE_ID	46118	-
DOCK_PRIMARY_POSE_ID	52041	-
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_T13	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T19	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T21	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR389	-
DOCK_RESIDUE_CONTACTS	C:ARG228;C:ARG287;C:ASP330;C:GLY197;C:GLY286;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	C(=NN=Cc1ccc(CSc2cccc3cccnc23)cc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1	-
DOCK_SCORE	-35.281800	-
DOCK_SCORE	-20.144700	-
DOCK_SCORE	-27.466500	-
DOCK_SCORE	-25.688600	-
DOCK_SCORE_INTER	-29.361400	-
DOCK_SCORE_INTER	-22.210100	-
DOCK_SCORE_INTER	-32.167300	-
DOCK_SCORE_INTER	-24.762000	-
DOCK_SCORE_INTER_KCAL	-7.012853	-
DOCK_SCORE_INTER_KCAL	-5.304794	-
DOCK_SCORE_INTER_KCAL	-7.683031	-
DOCK_SCORE_INTER_KCAL	-5.914305	-
DOCK_SCORE_INTER_NORM	-0.947142	-
DOCK_SCORE_INTER_NORM	-0.716454	-
DOCK_SCORE_INTER_NORM	-1.037650	-
DOCK_SCORE_INTER_NORM	-0.798773	-
DOCK_SCORE_INTRA	-5.920370	-
DOCK_SCORE_INTRA	2.065380	-
DOCK_SCORE_INTRA	4.700780	-
DOCK_SCORE_INTRA	-0.926640	-
DOCK_SCORE_INTRA_KCAL	-1.414057	-
DOCK_SCORE_INTRA_KCAL	0.493308	-
DOCK_SCORE_INTRA_KCAL	1.122762	-
DOCK_SCORE_INTRA_KCAL	-0.221324	-
DOCK_SCORE_INTRA_NORM	-0.190980	-
DOCK_SCORE_INTRA_NORM	0.066625	-
DOCK_SCORE_INTRA_NORM	0.151638	-
DOCK_SCORE_INTRA_NORM	-0.029892	-
DOCK_SCORE_KCAL	-8.426917	-
DOCK_SCORE_KCAL	-4.811481	-
DOCK_SCORE_KCAL	-6.560264	-
DOCK_SCORE_KCAL	-6.135619	-
DOCK_SCORE_NORM	-1.138120	-
DOCK_SCORE_NORM	-0.649829	-
DOCK_SCORE_NORM	-0.886016	-
DOCK_SCORE_NORM	-0.828665	-
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_T13_top1000.sdf	-
DOCK_SOURCE_FILE	results_T19_top1000.sdf	-
DOCK_SOURCE_FILE	results_T21_top1000.sdf	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_FORMULA	C24H19N3O3S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_LOGP	5.277000	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_LOGP	4.702200	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_MW	429.501000	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_NAME	Z44847963	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	98.300000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_SOURCE_TPSA	94.810000	-
DOCK_STRAIN_DELTA	30.965706	-
DOCK_STRAIN_DELTA	31.809908	-
DOCK_STRAIN_DELTA	30.279744	-
DOCK_STRAIN_DELTA	26.787849	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T13	-
DOCK_TARGET	T19	-
DOCK_TARGET	T21	-
EXACT_MASS	429.11471246800005	Da
FORMULA	C24H19N3O3S	-
HBA	6	-
HBD	3	-
LOGP	5.277000000000005	-
MOL_WEIGHT	429.50100000000015	g/mol
QED_SCORE	0.1273831230134921	-
ROTATABLE_BONDS	6	-
TPSA	98.30000000000001	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
T21	T21	dockmulti_91311c650f2e_T21	8 native pose available	5.571597475559926	-25.6886	13	0.93	-	Best pose
T02	T02	dockmulti_91311c650f2e_T02	8 native pose available	5.708932416291738	-35.2818	15	0.71	-	Best pose
T19	T19	dockmulti_91311c650f2e_T19	6 native pose available	6.9563478226887545	-27.4665	8	0.30	-	Best pose
T13	T13	dockmulti_91311c650f2e_T13	6 native pose available	7.02105535966828	-20.1447	14	0.74	-	Best pose

T21 — T21 8 poses · report dockmulti_91311c650f2e_T21

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
2185	5.571597475559926	-0.798773	-25.6886	8	15	13	0.93	0.25	0.44	0.62	-	no	geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 26.8	Open pose
2187	7.271181504802487	-0.750805	-24.5859	14	14	12	0.86	0.50	0.56	0.75	-	no	geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 38.1	Open pose
2184	7.33688599654058	-0.642673	-20.5662	10	15	13	0.93	0.58	0.67	0.62	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.3	Open pose
2188	8.486741810265029	-0.693192	-23.2777	9	16	12	0.86	0.50	0.56	0.50	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 15.2	Open pose
2183	8.755897386810648	-0.782674	-23.6006	8	17	13	0.93	0.25	0.33	0.50	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 29.5	Open pose
2189	9.060583811649627	-0.722451	-21.0081	9	15	10	0.71	0.25	0.33	0.50	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 23.5	Open pose
2182	9.324552636650223	-0.683704	-22.516	9	15	13	0.93	0.58	0.67	0.62	-	yes	excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 21.8	Open pose
2186	11.016713635225733	-0.759663	-22.5367	7	16	12	0.86	0.33	0.44	0.62	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 48.2	Open pose

T02 — T02 8 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
2810	5.708932416291738	-0.947142	-35.2818	6	18	15	0.71	0.20	0.20	0.20	-	no	geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 31.0	Open pose
2808	5.815647463516333	-0.723895	-21.2536	2	19	18	0.86	0.20	0.20	0.20	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.7	Open pose
2811	6.248729722183612	-0.702755	-20.9414	3	16	15	0.71	0.20	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 23.7	Open pose
2806	7.947407124639301	-0.874153	-27.2	3	19	16	0.76	0.20	0.20	0.20	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 27.1	Open pose
2809	8.583327630046647	-0.779892	-28.234	3	16	13	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 28.1	Open pose
2812	9.005810688509577	-0.803561	-23.1939	2	17	15	0.71	0.20	0.20	0.20	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 28.8	Open pose
2807	9.830144158530429	-0.809245	-22.4297	4	19	15	0.71	0.20	0.20	0.20	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 25.7	Open pose
2805	12.739506003733712	-0.814309	-22.1707	5	20	17	0.81	0.20	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 4 protein clashes; moderate strain Δ 15.4	Open pose

T19 — T19 6 poses · report dockmulti_91311c650f2e_T19

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
1385	6.9563478226887545	-1.03765	-27.4665	7	11	8	0.30	0.00	0.20	0.50	-	no	geometry warning; 16 clashes; 12 protein contact clashes; high strain Δ 30.3	Open pose
1387	8.157445386978003	-1.00732	-30.0658	6	11	8	0.30	0.00	0.40	0.50	-	no	geometry warning; 16 clashes; 17 protein contact clashes; high strain Δ 25.5	Open pose
1389	7.401992185610722	-0.909751	-21.2623	3	18	7	0.26	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 31.1	Open pose
1384	7.962651786926369	-0.777822	-20.2818	4	10	9	0.33	0.08	0.40	0.50	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 32.5	Open pose
1386	8.166068181785672	-0.946688	-17.8127	2	23	8	0.30	0.08	0.20	0.25	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 30.2	Open pose
1388	8.816758866435789	-0.682877	-19.9301	5	11	10	0.37	0.08	0.40	0.50	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 27.1	Open pose

T13 — T13 6 poses · report dockmulti_91311c650f2e_T13

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
1744	7.02105535966828	-0.716454	-20.1447	7	17	14	0.74	0.22	0.29	0.29	-	no	geometry warning; 17 clashes; 10 protein contact clashes; high strain Δ 31.8	Open pose
1743	6.5552848846930605	-0.820096	-23.7219	7	20	14	0.74	0.44	0.57	0.57	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 22.1	Open pose
1746	6.85439106991372	-0.735551	-22.0867	7	18	14	0.74	0.44	0.43	0.43	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 30.1	Open pose
1745	7.518812429315136	-0.856995	-26.6056	9	19	14	0.74	0.44	0.57	0.57	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 24.0	Open pose
1741	8.981521059374668	-0.736631	-19.339	6	16	9	0.47	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 26.2	Open pose
1742	10.490062762835485	-0.844133	-25.7518	6	18	14	0.74	0.33	0.29	0.57	-	yes	excluded; geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 15.2	Open pose

Heterocycles & Functional Groups

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

Loading PharmaFP-250 analysis…

Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.

Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.

Edit compound

Z44847963

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