Compound detail

SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccc2ccccc12)c1cccs1

Formula: C27H22N4O2S | MW: 466.5660000000001

LogP: 4.874000000000003 | TPSA: 86.35

HBA/HBD: 4/3 | RotB: 7

InChIKey: IZPIXNBGKAOSQJ-ZCGOLBPFSA-N

Recognized patterns

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

Bio motif

Peptide backbone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Imine

Ring system

Benzene ×3 Indole Pyrrole Thiophene Naphthalene Isoindole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.956391	-
DOCK_BASE_INTER_RANK	-0.827627	-
DOCK_BASE_INTER_RANK	-0.855682	-
DOCK_BASE_INTER_RANK	-0.722138	-
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	13.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	13	-
DOCK_FINAL_RANK	4.801540	-
DOCK_FINAL_RANK	8.237308	-
DOCK_FINAL_RANK	4.694081	-
DOCK_FINAL_RANK	5.715464	-
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:ALA32	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS224	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO99	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ASN245	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::D:HIS267	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	0.605796	-
DOCK_MAX_CLASH_OVERLAP	0.605768	-
DOCK_MAX_CLASH_OVERLAP	0.634618	-
DOCK_MAX_CLASH_OVERLAP	0.605801	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	8	-
DOCK_PRE_RANK	3.769503	-
DOCK_PRE_RANK	7.421870	-
DOCK_PRE_RANK	3.499009	-
DOCK_PRE_RANK	5.125187	-
DOCK_PRIMARY_POSE_ID	6334	-
DOCK_PRIMARY_POSE_ID	12426	-
DOCK_PRIMARY_POSE_ID	14888	-
DOCK_PRIMARY_POSE_ID	34433	-
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_T03	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T08	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T15	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS224;A:MET163;A:MET169;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:VAL206;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:VAL211	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:ARG74;B:ASN245;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_SCAFFOLD	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1cccc2ccccc12)c1cccs1	-
DOCK_SCAFFOLD	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1cccc2ccccc12)c1cccs1	-
DOCK_SCAFFOLD	O=C(NC(C=NN=Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12)c1cccs1	-
DOCK_SCAFFOLD	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1cccc2ccccc12)c1cccs1	-
DOCK_SCORE	-29.426100	-
DOCK_SCORE	-26.681000	-
DOCK_SCORE	-27.508500	-
DOCK_SCORE	-23.641400	-
DOCK_SCORE_INTER	-32.517300	-
DOCK_SCORE_INTER	-28.139300	-
DOCK_SCORE_INTER	-29.093200	-
DOCK_SCORE_INTER	-24.552700	-
DOCK_SCORE_INTER_KCAL	-7.766627	-
DOCK_SCORE_INTER_KCAL	-6.720959	-
DOCK_SCORE_INTER_KCAL	-6.948794	-
DOCK_SCORE_INTER_KCAL	-5.864314	-
DOCK_SCORE_INTER_NORM	-0.956391	-
DOCK_SCORE_INTER_NORM	-0.827627	-
DOCK_SCORE_INTER_NORM	-0.855682	-
DOCK_SCORE_INTER_NORM	-0.722138	-
DOCK_SCORE_INTRA	3.091170	-
DOCK_SCORE_INTRA	1.458340	-
DOCK_SCORE_INTRA	1.542160	-
DOCK_SCORE_INTRA	0.911277	-
DOCK_SCORE_INTRA_KCAL	0.738314	-
DOCK_SCORE_INTRA_KCAL	0.348319	-
DOCK_SCORE_INTRA_KCAL	0.368339	-
DOCK_SCORE_INTRA_KCAL	0.217655	-
DOCK_SCORE_INTRA_NORM	0.090917	-
DOCK_SCORE_INTRA_NORM	0.042892	-
DOCK_SCORE_INTRA_NORM	0.045358	-
DOCK_SCORE_INTRA_NORM	0.026802	-
DOCK_SCORE_KCAL	-7.028306	-
DOCK_SCORE_KCAL	-6.372650	-
DOCK_SCORE_KCAL	-6.570295	-
DOCK_SCORE_KCAL	-5.646654	-
DOCK_SCORE_NORM	-0.865474	-
DOCK_SCORE_NORM	-0.784735	-
DOCK_SCORE_NORM	-0.809074	-
DOCK_SCORE_NORM	-0.695336	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.042512	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.001250	-
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_T03_top1000.sdf	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FILE	results_T15_top1000.sdf	-
DOCK_SOURCE_FORMULA	C27H22N4O2S	-
DOCK_SOURCE_FORMULA	C27H22N4O2S	-
DOCK_SOURCE_FORMULA	C27H22N4O2S	-
DOCK_SOURCE_FORMULA	C27H22N4O2S	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_LOGP	4.874000	-
DOCK_SOURCE_LOGP	4.874000	-
DOCK_SOURCE_LOGP	5.714300	-
DOCK_SOURCE_LOGP	4.874000	-
DOCK_SOURCE_MW	466.566000	-
DOCK_SOURCE_MW	466.566000	-
DOCK_SOURCE_MW	466.566000	-
DOCK_SOURCE_MW	466.566000	-
DOCK_SOURCE_NAME	Z56784540	-
DOCK_SOURCE_NAME	Z56784540	-
DOCK_SOURCE_NAME	Z56784540	-
DOCK_SOURCE_NAME	Z56784540	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	86.350000	-
DOCK_SOURCE_TPSA	86.350000	-
DOCK_SOURCE_TPSA	89.840000	-
DOCK_SOURCE_TPSA	86.350000	-
DOCK_STRAIN_DELTA	29.200619	-
DOCK_STRAIN_DELTA	25.590646	-
DOCK_STRAIN_DELTA	31.917875	-
DOCK_STRAIN_DELTA	21.837956	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T03	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T15	-
EXACT_MASS	466.14634694399996	Da
FORMULA	C27H22N4O2S	-
HBA	4	-
HBD	3	-
LOGP	4.874000000000003	-
MOL_WEIGHT	466.5660000000001	g/mol
QED_SCORE	0.23599993567034777	-
ROTATABLE_BONDS	7	-
TPSA	86.35	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
T08	T08	dockmulti_91311c650f2e_T08	4 native pose available	4.694081126021725	-27.5085	8	0.42	-	Best pose
T03	T03	dockmulti_91311c650f2e_T03	8 native pose available	4.801540287545092	-29.4261	15	0.75	-	Best pose
T15	T15	dockmulti_91311c650f2e_T15	8 native pose available	5.715464238322772	-23.6414	8	0.62	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	8 native pose available	8.237308438236917	-26.681	13	0.68	-	Best pose

T08 — T08 4 poses · report dockmulti_91311c650f2e_T08

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
2035	4.694081126021725	-0.855682	-27.5085	6	11	8	0.42	0.33	0.40	0.40	-	no	geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 31.9	Open pose
2033	6.01018580957263	-0.796699	-26.1676	3	17	13	0.68	0.33	0.40	0.40	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 29.9	Open pose
2036	6.623910558534379	-0.986887	-31.8198	2	13	11	0.58	0.17	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 26.5	Open pose
2034	55.992078554261276	-0.840925	-26.9181	3	18	14	0.74	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash	Open pose

T03 — T03 8 poses · report dockmulti_91311c650f2e_T03

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
3016	4.801540287545092	-0.956391	-29.4261	2	18	15	0.75	0.14	0.20	0.20	-	no	geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 29.2	Open pose
3015	6.1143422407634285	-0.81945	-22.8118	1	19	16	0.80	0.14	0.20	0.20	-	no	geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 24.6	Open pose
3019	6.695120878645682	-0.786034	-29.4525	0	20	19	0.95	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.6	Open pose
3014	6.853072820427299	-0.71665	-21.161	0	18	14	0.70	0.00	0.00	0.00	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 20.3	Open pose
3018	7.892649470627741	-0.822823	-23.7287	3	14	12	0.60	0.14	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.9	Open pose
3020	8.446452902340368	-0.793438	-21.1043	2	16	14	0.70	0.29	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 33.8	Open pose
3021	57.456781196342696	-0.798441	-27.8792	3	16	14	0.70	0.29	0.20	0.20	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash	Open pose
3017	59.19287817918776	-0.810399	-24.7281	4	13	9	0.45	0.29	0.20	0.20	-	yes	excluded; geometry warning; 10 clashes; 3 protein clashes	Open pose

T15 — T15 8 poses · report dockmulti_91311c650f2e_T15

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
3591	5.715464238322772	-0.722138	-23.6414	5	15	8	0.62	-	-	-	-	no	geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 21.8	Open pose
3595	6.000774929839941	-0.738045	-20.0611	7	19	10	0.77	-	-	-	-	no	geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 31.5	Open pose
3596	6.30265587682257	-0.750662	-23.3545	6	17	10	0.77	-	-	-	-	no	geometry warning; 11 clashes; 12 protein contact clashes; high strain Δ 27.8	Open pose
3589	6.392303134329996	-0.76255	-22.5484	4	16	10	0.77	-	-	-	-	no	geometry warning; 11 clashes; 13 protein contact clashes; high strain Δ 27.3	Open pose
3592	6.461756773303042	-0.621306	-21.9507	4	17	10	0.77	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 21.6	Open pose
3594	9.70957943150095	-0.805989	-29.2608	7	15	10	0.77	-	-	-	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 35.6	Open pose
3593	58.56192729339746	-0.741251	-22.7497	5	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes	Open pose
3590	59.504999651110296	-0.699695	-19.8092	5	15	10	0.77	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes	Open pose

T07 — T07 8 poses · report dockmulti_91311c650f2e_T07

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
1988	8.237308438236917	-0.827627	-26.681	2	18	13	0.68	0.00	0.00	0.00	-	no	geometry warning; 14 clashes; 18 protein contact clashes; high strain Δ 25.6	Open pose
1987	6.5407435082135645	-0.871806	-20.6974	0	15	12	0.63	0.00	0.00	0.00	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.7	Open pose
1993	6.852867089436183	-0.798602	-25.7871	3	13	12	0.63	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 26.1	Open pose
1990	6.907840345025812	-0.802543	-29.0538	4	19	16	0.84	0.17	0.40	0.40	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 40.4	Open pose
1986	7.101209176856625	-0.733236	-23.0684	1	17	16	0.84	0.17	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 24.1	Open pose
1991	10.242089708916698	-0.946124	-29.5206	0	16	14	0.74	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 32.6	Open pose
1989	56.996523392442064	-0.883629	-31.2472	1	17	14	0.74	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes	Open pose
1992	60.7587420827621	-0.869064	-24.2589	3	20	14	0.74	0.00	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 3 protein clashes	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

Z56784540

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