Compound detail

SMILES: Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)c1

Formula: C25H26N2O4 | MW: 418.49300000000017

LogP: 4.872520000000004 | TPSA: 91.14999999999999

HBA/HBD: 5/3 | RotB: 7

InChIKey: GTAPYAIIWYXPPJ-VULFUBBASA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Phenol ×2 Aryl ether Imine Ether

Ring system

Benzene ×3

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.780424	-
DOCK_BASE_INTER_RANK	-0.814342	-
DOCK_BASE_INTER_RANK	-0.611806	-
DOCK_BASE_INTER_RANK	-0.445906	-
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	14.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	5.050290	-
DOCK_FINAL_RANK	5.812364	-
DOCK_FINAL_RANK	6.242144	-
DOCK_FINAL_RANK	3.749813	-
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:ALA170	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS57	1	-
DOCK_IFP::A:FAD501	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET53	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:PRO210	1	-
DOCK_IFP::A:PRO336	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:THR180	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:GLU75	1	-
DOCK_IFP::B:GLU82	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER76	1	-
DOCK_IFP::B:TRP81	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	0.619643	-
DOCK_MAX_CLASH_OVERLAP	0.620084	-
DOCK_MAX_CLASH_OVERLAP	0.620127	-
DOCK_MAX_CLASH_OVERLAP	0.622410	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	8	-
DOCK_PRE_RANK	4.352130	-
DOCK_PRE_RANK	4.630694	-
DOCK_PRE_RANK	4.818481	-
DOCK_PRE_RANK	3.464224	-
DOCK_PRIMARY_POSE_ID	6244	-
DOCK_PRIMARY_POSE_ID	14780	-
DOCK_PRIMARY_POSE_ID	34372	-
DOCK_PRIMARY_POSE_ID	44405	-
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_T08	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T15	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR180;A:THR83;A:VAL156;A:VAL30;A:VAL31	-
DOCK_RESIDUE_CONTACTS	A:ALA170;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA77;B:ARG74;B:GLU75;B:GLU82;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:TRP81	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:CYS57;A:FAD501;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:PRO336;A:SER109;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1	-
DOCK_SCORE	-23.428000	-
DOCK_SCORE	-18.589200	-
DOCK_SCORE	-11.693900	-
DOCK_SCORE	-14.039800	-
DOCK_SCORE_INTER	-24.193200	-
DOCK_SCORE_INTER	-25.244600	-
DOCK_SCORE_INTER	-18.966000	-
DOCK_SCORE_INTER	-13.823100	-
DOCK_SCORE_INTER_KCAL	-5.778449	-
DOCK_SCORE_INTER_KCAL	-6.029572	-
DOCK_SCORE_INTER_KCAL	-4.529953	-
DOCK_SCORE_INTER_KCAL	-3.301592	-
DOCK_SCORE_INTER_NORM	-0.780424	-
DOCK_SCORE_INTER_NORM	-0.814342	-
DOCK_SCORE_INTER_NORM	-0.611806	-
DOCK_SCORE_INTER_NORM	-0.445906	-
DOCK_SCORE_INTRA	0.765187	-
DOCK_SCORE_INTRA	6.655380	-
DOCK_SCORE_INTRA	7.272130	-
DOCK_SCORE_INTRA	-0.216710	-
DOCK_SCORE_INTRA_KCAL	0.182762	-
DOCK_SCORE_INTRA_KCAL	1.589611	-
DOCK_SCORE_INTRA_KCAL	1.736919	-
DOCK_SCORE_INTRA_KCAL	-0.051760	-
DOCK_SCORE_INTRA_NORM	0.024683	-
DOCK_SCORE_INTRA_NORM	0.214690	-
DOCK_SCORE_INTRA_NORM	0.234585	-
DOCK_SCORE_INTRA_NORM	-0.006991	-
DOCK_SCORE_KCAL	-5.595684	-
DOCK_SCORE_KCAL	-4.439956	-
DOCK_SCORE_KCAL	-2.793041	-
DOCK_SCORE_KCAL	-3.353350	-
DOCK_SCORE_NORM	-0.755741	-
DOCK_SCORE_NORM	-0.599652	-
DOCK_SCORE_NORM	-0.377221	-
DOCK_SCORE_NORM	-0.452897	-
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_T03_top1000.sdf	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FILE	results_T15_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_top1000.sdf	-
DOCK_SOURCE_FORMULA	C25H26N2O4	-
DOCK_SOURCE_FORMULA	C25H26N2O4	-
DOCK_SOURCE_FORMULA	C25H26N2O4	-
DOCK_SOURCE_FORMULA	C25H26N2O4	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
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	4.872520	-
DOCK_SOURCE_LOGP	4.872520	-
DOCK_SOURCE_LOGP	4.872520	-
DOCK_SOURCE_LOGP	4.872520	-
DOCK_SOURCE_MW	418.493000	-
DOCK_SOURCE_MW	418.493000	-
DOCK_SOURCE_MW	418.493000	-
DOCK_SOURCE_MW	418.493000	-
DOCK_SOURCE_NAME	Z44844875	-
DOCK_SOURCE_NAME	Z44844875	-
DOCK_SOURCE_NAME	Z44844875	-
DOCK_SOURCE_NAME	Z44844875	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	91.150000	-
DOCK_SOURCE_TPSA	91.150000	-
DOCK_SOURCE_TPSA	91.150000	-
DOCK_SOURCE_TPSA	91.150000	-
DOCK_STRAIN_DELTA	23.636005	-
DOCK_STRAIN_DELTA	31.694512	-
DOCK_STRAIN_DELTA	35.727719	-
DOCK_STRAIN_DELTA	16.759815	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T03	-
DOCK_TARGET	T08	-
DOCK_TARGET	T15	-
DOCK_TARGET	T18	-
EXACT_MASS	418.189257312	Da
FORMULA	C25H26N2O4	-
HBA	5	-
HBD	3	-
LOGP	4.872520000000004	-
MOL_WEIGHT	418.49300000000017	g/mol
QED_SCORE	0.3769743153271054	-
ROTATABLE_BONDS	7	-
TPSA	91.14999999999999	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
T18	T18	dockmulti_91311c650f2e_T18	8 native pose available	3.7498126433897983	-14.0398	9	0.69	-	Best pose
T03	T03	dockmulti_91311c650f2e_T03	8 native pose available	5.050290277552064	-23.428	15	0.75	-	Best pose
T08	T08	dockmulti_91311c650f2e_T08	6 native pose available	5.812364335987131	-18.5892	12	0.63	-	Best pose
T15	T15	dockmulti_91311c650f2e_T15	6 native pose available	6.242144360334889	-11.6939	11	0.85	-	Best 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
2318	3.7498126433897983	-0.445906	-14.0398	2	14	9	0.69	-	-	-	-	no	geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 16.8	Open pose
2314	4.903602217539733	-0.471288	-13.819	1	13	7	0.54	-	-	-	-	no	geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 31.2	Open pose
2315	6.739646464992269	-0.654749	-14.765	4	15	10	0.77	-	-	-	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 32.9	Open pose
2317	6.7424712747569515	-0.623508	-21.481	7	16	10	0.77	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.9	Open pose
2319	7.528517069305413	-0.632325	-19.9429	4	16	10	0.77	-	-	-	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 35.6	Open pose
2313	7.5660059879386	-0.661724	-16.3802	5	19	12	0.92	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 17.5	Open pose
2316	9.608711404720706	-0.56533	-16.6624	7	16	7	0.54	-	-	-	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 32.4	Open pose
2312	10.605473160217507	-0.557339	-10.3993	6	14	6	0.46	-	-	-	-	yes	excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 35.0	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
2926	5.050290277552064	-0.780424	-23.428	2	16	15	0.75	0.14	0.20	0.20	-	no	geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 23.6	Open pose
2928	6.0087334834110955	-0.872379	-26.2939	3	15	14	0.70	0.29	0.20	0.20	-	no	geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 39.0	Open pose
2927	7.135802005149123	-0.767871	-20.0067	3	12	8	0.40	0.29	0.20	0.20	-	no	geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 28.9	Open pose
2924	6.680144113084564	-0.812473	-17.0124	3	17	15	0.75	0.14	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 27.9	Open pose
2930	7.3055911202914725	-0.766235	-19.567	3	15	11	0.55	0.29	0.20	0.20	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 20.4	Open pose
2925	8.748629818732718	-0.93585	-28.936	8	15	11	0.55	0.29	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 15.9	Open pose
2929	10.367062029597765	-0.860888	-21.5023	7	14	11	0.55	0.14	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 42.6	Open pose
2931	12.465157202117519	-0.794618	-23.7437	7	14	12	0.60	0.29	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 30.1	Open pose

T08 — T08 6 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
1927	5.812364335987131	-0.814342	-18.5892	2	15	12	0.63	0.00	0.00	0.20	-	no	geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 31.7	Open pose
1929	6.8877552827131145	-0.878421	-24.8415	5	19	12	0.63	0.33	0.40	0.40	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 35.5	Open pose
1931	6.9177130815049335	-0.920408	-24.642	8	18	12	0.63	0.50	0.40	0.40	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 32.4	Open pose
1932	7.156305748004392	-0.954865	-29.5324	4	17	13	0.68	0.17	0.40	0.40	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 27.1	Open pose
1930	7.93947950000679	-0.846942	-22.4682	6	17	13	0.68	0.50	0.60	0.60	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 29.3	Open pose
1928	9.381220953795175	-1.03988	-27.8253	7	16	11	0.58	0.33	0.60	0.60	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 30.4	Open pose

T15 — T15 6 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
3530	6.242144360334889	-0.611806	-11.6939	6	16	11	0.85	-	-	-	-	no	geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 35.7	Open pose
3533	7.967332316574096	-0.595274	-19.1116	5	12	8	0.62	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 29.6	Open pose
3534	8.133908196080094	-0.570585	-14.0134	6	18	12	0.92	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 23.0	Open pose
3532	9.030017257594768	-0.545694	-20.2107	7	14	7	0.54	-	-	-	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 29.1	Open pose
3535	9.933575358023363	-0.529944	-15.1005	6	13	7	0.54	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 27.7	Open pose
3531	11.866163427723698	-0.719043	-21.4262	5	15	11	0.85	-	-	-	-	yes	excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 28.2	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

Z44844875

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