Compound detail

SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc(Cl)cc1)c1cccs1

Formula: C23H19ClN4O2S | MW: 450.95100000000014

LogP: 4.374200000000003 | TPSA: 86.35

HBA/HBD: 4/3 | RotB: 7

InChIKey: SMDSENIYQGHCLF-VEDIRDOVSA-N

Recognized patterns

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

Highlighted: 1 pattern Hinge binder (C=O-NH) Clear highlight

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 ×2 Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Chlorine Imine

Ring system

Benzene ×2 Indole Pyrrole Thiophene Isoindole

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.736006	-
DOCK_BASE_INTER_RANK	-0.470961	-
DOCK_BASE_INTER_RANK	-0.993488	-
DOCK_BASE_INTER_RANK	-0.608214	-
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	6.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	23.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	2.730863	-
DOCK_FINAL_RANK	3.985947	-
DOCK_FINAL_RANK	4.332535	-
DOCK_FINAL_RANK	3.271626	-
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:ARG29	1	-
DOCK_IFP::A:ASN22	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU26	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET393	1	-
DOCK_IFP::A:MET471	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER475	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS52	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLN439	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER14	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	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	0.612260	-
DOCK_MAX_CLASH_OVERLAP	0.612232	-
DOCK_MAX_CLASH_OVERLAP	0.612239	-
DOCK_MAX_CLASH_OVERLAP	0.612231	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	8	-
DOCK_PRE_RANK	2.037690	-
DOCK_PRE_RANK	3.356620	-
DOCK_PRE_RANK	3.797282	-
DOCK_PRE_RANK	1.902697	-
DOCK_PRIMARY_POSE_ID	3047	-
DOCK_PRIMARY_POSE_ID	44505	-
DOCK_PRIMARY_POSE_ID	46591	-
DOCK_PRIMARY_POSE_ID	49530	-
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_T18	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T19	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ASN22;A:ASP116;A:GLU18;A:GLY112;A:ILE339;A:LEU17;A:LEU26;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLN439;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:SER475;A:THR397	-
DOCK_SCAFFOLD	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1ccccc1)c1cccs1	-
DOCK_SCAFFOLD	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1ccccc1)c1cccs1	-
DOCK_SCAFFOLD	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1ccccc1)c1cccs1	-
DOCK_SCAFFOLD	O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1ccccc1)c1cccs1	-
DOCK_SCORE	-17.642100	-
DOCK_SCORE	-10.780800	-
DOCK_SCORE	-27.440000	-
DOCK_SCORE	-16.487900	-
DOCK_SCORE_INTER	-22.816200	-
DOCK_SCORE_INTER	-14.599800	-
DOCK_SCORE_INTER	-30.798100	-
DOCK_SCORE_INTER	-18.854600	-
DOCK_SCORE_INTER_KCAL	-5.449558	-
DOCK_SCORE_INTER_KCAL	-3.487104	-
DOCK_SCORE_INTER_KCAL	-7.356003	-
DOCK_SCORE_INTER_KCAL	-4.503346	-
DOCK_SCORE_INTER_NORM	-0.736006	-
DOCK_SCORE_INTER_NORM	-0.470961	-
DOCK_SCORE_INTER_NORM	-0.993488	-
DOCK_SCORE_INTER_NORM	-0.608214	-
DOCK_SCORE_INTRA	5.162020	-
DOCK_SCORE_INTRA	3.818980	-
DOCK_SCORE_INTRA	3.353000	-
DOCK_SCORE_INTRA	2.366770	-
DOCK_SCORE_INTRA_KCAL	1.232928	-
DOCK_SCORE_INTRA_KCAL	0.912148	-
DOCK_SCORE_INTRA_KCAL	0.800851	-
DOCK_SCORE_INTRA_KCAL	0.565294	-
DOCK_SCORE_INTRA_NORM	0.166517	-
DOCK_SCORE_INTRA_NORM	0.123193	-
DOCK_SCORE_INTRA_NORM	0.108161	-
DOCK_SCORE_INTRA_NORM	0.076347	-
DOCK_SCORE_KCAL	-4.213745	-
DOCK_SCORE_KCAL	-2.574951	-
DOCK_SCORE_KCAL	-6.553934	-
DOCK_SCORE_KCAL	-3.938069	-
DOCK_SCORE_NORM	-0.569100	-
DOCK_SCORE_NORM	-0.347768	-
DOCK_SCORE_NORM	-0.885162	-
DOCK_SCORE_NORM	-0.531866	-
DOCK_SCORE_RESTR	0.012068	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.005101	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000389	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000165	-
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_T18_top1000.sdf	-
DOCK_SOURCE_FILE	results_T19_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C23H19ClN4O2S	-
DOCK_SOURCE_FORMULA	C23H19ClN4O2S	-
DOCK_SOURCE_FORMULA	C23H19ClN4O2S	-
DOCK_SOURCE_FORMULA	C23H19ClN4O2S	-
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	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_LOGP	4.374200	-
DOCK_SOURCE_LOGP	4.374200	-
DOCK_SOURCE_LOGP	4.374200	-
DOCK_SOURCE_LOGP	4.374200	-
DOCK_SOURCE_MW	450.951000	-
DOCK_SOURCE_MW	450.951000	-
DOCK_SOURCE_MW	450.951000	-
DOCK_SOURCE_MW	450.951000	-
DOCK_SOURCE_NAME	Z56784490	-
DOCK_SOURCE_NAME	Z56784490	-
DOCK_SOURCE_NAME	Z56784490	-
DOCK_SOURCE_NAME	Z56784490	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	86.350000	-
DOCK_SOURCE_TPSA	86.350000	-
DOCK_SOURCE_TPSA	86.350000	-
DOCK_SOURCE_TPSA	86.350000	-
DOCK_STRAIN_DELTA	23.552872	-
DOCK_STRAIN_DELTA	22.488776	-
DOCK_STRAIN_DELTA	20.920882	-
DOCK_STRAIN_DELTA	34.815480	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T18	-
DOCK_TARGET	T19	-
DOCK_TARGET	T20	-
EXACT_MASS	450.09172452800004	Da
FORMULA	C23H19ClN4O2S	-
HBA	4	-
HBD	3	-
LOGP	4.374200000000003	-
MOL_WEIGHT	450.95100000000014	g/mol
QED_SCORE	0.2881500068757325	-
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
T02	T02	dockmulti_91311c650f2e_T02	8 native pose available	2.730862510858117	-17.6421	15	0.71	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	8 native pose available	3.2716258756460252	-16.4879	8	1.00	-	Best pose
T18	T18	dockmulti_91311c650f2e_T18	8 native pose available	3.985946831720438	-10.7808	8	0.62	-	Best pose
T19	T19	dockmulti_91311c650f2e_T19	4 native pose available	4.332535082093364	-27.44	8	0.30	-	Best 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
3047	2.730862510858117	-0.736006	-17.6421	2	19	15	0.71	0.00	0.00	0.00	-	no	geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 23.6	Open pose
3050	3.179477469566528	-0.844829	-24.9452	2	18	18	0.86	0.20	0.20	0.20	-	no	geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 24.2	Open pose
3054	3.265474802418156	-0.83604	-26.1944	1	19	19	0.90	0.20	0.20	0.20	-	no	geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 32.1	Open pose
3049	4.469402145387232	-0.705912	-19.1958	0	16	11	0.52	0.00	0.00	0.00	-	no	geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 26.3	Open pose
3052	4.475113336613946	-0.783611	-29.0502	1	15	14	0.67	0.20	0.20	0.20	-	no	geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 30.2	Open pose
3048	55.32379096600868	-0.833971	-28.2997	4	19	15	0.71	0.00	0.00	0.00	-	no	geometry warning; 12 clashes; 12 protein contact clashes	Open pose
3051	7.126050557792927	-0.730914	-21.7923	2	19	17	0.81	0.20	0.20	0.20	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.8	Open pose
3053	61.642307834842384	-0.752327	-21.1421	4	15	11	0.52	0.20	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 4 protein clashes	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
2565	3.2716258756460252	-0.608214	-16.4879	6	13	8	1.00	0.50	1.00	1.00	-	no	geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 34.8	Open pose
2569	4.392144422142596	-0.473519	-13.1448	4	13	6	0.75	1.00	1.00	1.00	-	no	geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 27.2	Open pose
2566	5.200883903642231	-0.466759	-13.7417	5	11	7	0.88	1.00	1.00	1.00	-	no	geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 28.8	Open pose
2571	5.520136595269167	-0.602753	-15.526	7	14	7	0.88	0.50	1.00	1.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.2	Open pose
2567	5.719145361785651	-0.512023	-10.735	4	12	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 22.4	Open pose
2570	6.867023175289818	-0.611615	-20.4989	4	12	7	0.88	0.50	1.00	1.00	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 27.0	Open pose
2568	55.96950193415695	-0.607116	-14.5068	4	9	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash	Open pose
2572	57.10481472128481	-0.522144	-16.3326	6	11	7	0.88	0.50	1.00	1.00	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes	Open pose

T18 — T18 8 poses · report dockmulti_91311c650f2e_T18

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
2418	3.985946831720438	-0.470961	-10.7808	3	12	8	0.62	-	-	-	-	no	geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 22.5	Open pose
2424	3.9902381651132144	-0.600255	-14.0977	5	11	9	0.69	-	-	-	-	no	geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 33.2	Open pose
2422	4.346379894002574	-0.589174	-16.065	5	12	9	0.69	-	-	-	-	no	geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 32.7	Open pose
2420	4.390083341574752	-0.57714	-14.2595	4	11	9	0.69	-	-	-	-	no	geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 20.2	Open pose
2425	6.107566804440642	-0.624481	-19.7534	2	12	10	0.77	-	-	-	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 25.9	Open pose
2419	6.806695443689739	-0.713987	-23.7369	5	13	7	0.54	-	-	-	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 23.8	Open pose
2423	56.16672254852976	-0.699476	-20.5343	2	14	9	0.69	-	-	-	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash	Open pose
2421	57.60332909766393	-0.617287	-19.0481	6	14	8	0.62	-	-	-	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes	Open pose

T19 — T19 4 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
1858	4.332535082093364	-0.993488	-27.44	6	23	8	0.30	0.25	0.40	0.25	-	no	geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 20.9	Open pose
1859	8.48215111784726	-0.919133	-27.958	2	14	10	0.37	0.00	0.20	0.25	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 29.7	Open pose
1860	9.119767290212895	-1.00209	-25.1421	7	22	9	0.33	0.08	0.20	0.25	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 33.6	Open pose
1861	58.31102820307505	-0.851231	-23.3771	4	14	9	0.33	0.00	0.20	0.25	-	yes	excluded; geometry warning; 10 clashes; 3 protein clashes	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

Z56784490

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