FAIRMol

Z44831771

ID 2322

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: C/C(=N/Nc1cccc(C(=O)N/N=C(\C)c2cc(O)ccc2O)c1)c1cc(O)ccc1O

Formula: C23H22N4O5 | MW: 434.4520000000001

LogP: 3.499100000000002 | TPSA: 146.76999999999998

HBA/HBD: 8/6 | RotB: 6

InChIKey: SEHBGEMUSZFVRB-LZCXMDQRSA-N

Recognized patterns

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

Bio motif

Hydroquinone ×2 Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×6 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Carbonyl Amide Phenol ×4 Imine ×2

Ring system

Benzene ×3
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.865850-
DOCK_BASE_INTER_RANK-0.721176-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK6.300235-
DOCK_FINAL_RANK6.010639-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:LEU441-
DOCK_IFP::B:PHE171-
DOCK_IFP::B:PRO181-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.626674-
DOCK_MAX_CLASH_OVERLAP0.626663-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK4.457719-
DOCK_PRE_RANK5.355134-
DOCK_PRIMARY_POSE_ID24637-
DOCK_PRIMARY_POSE_ID44138-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:LEU44;B:PHE17;B:PRO18;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCORE-20.265500-
DOCK_SCORE-22.728800-
DOCK_SCORE_INTER-27.707200-
DOCK_SCORE_INTER-23.077600-
DOCK_SCORE_INTER_KCAL-6.617754-
DOCK_SCORE_INTER_KCAL-5.511992-
DOCK_SCORE_INTER_NORM-0.865850-
DOCK_SCORE_INTER_NORM-0.721176-
DOCK_SCORE_INTRA7.441660-
DOCK_SCORE_INTRA0.348858-
DOCK_SCORE_INTRA_KCAL1.777411-
DOCK_SCORE_INTRA_KCAL0.083323-
DOCK_SCORE_INTRA_NORM0.232552-
DOCK_SCORE_INTRA_NORM0.010902-
DOCK_SCORE_KCAL-4.840334-
DOCK_SCORE_KCAL-5.428683-
DOCK_SCORE_NORM-0.633298-
DOCK_SCORE_NORM-0.710274-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_STRAIN_DELTA42.708605-
DOCK_STRAIN_DELTA22.925096-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT18-
EXACT_MASS434.15901980399997Da
FORMULAC23H22N4O5-
HBA8-
HBD6-
LOGP3.499100000000002-
MOL_WEIGHT434.4520000000001g/mol
QED_SCORE0.19881392586446375-
ROTATABLE_BONDS6-
TPSA146.76999999999998A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T18 T18 dockmulti_91311c650f2e_T18 12
native pose available
 6.010639373794608 -22.7288 12 0.92 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 12
native pose available
 6.300235404960695 -20.2655 15 0.94 - Best pose
T18 — T18 12 poses · report dockmulti_91311c650f2e_T18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2051 6.010639373794608 -0.721176 -22.7288 6 16 12 0.92 - - - - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 22.9 Open pose
2049 7.4605812253878785 -0.633604 -29.3961 8 16 10 0.77 - - - - no geometry warning; 15 clashes; 13 protein contact clashes; high strain Δ 29.6 Open pose
2050 6.778573780697604 -0.53585 -12.9949 8 10 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 29.9 Open pose
2043 6.840719686565922 -0.672012 -19.9721 6 17 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 16.8 Open pose
2042 7.625422690272719 -0.671734 -18.9884 8 14 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 26.6 Open pose
2052 7.722355815240873 -0.625637 -15.6668 5 15 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 29.8 Open pose
2047 7.981564529229031 -0.654177 -26.5331 6 14 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 42.7 Open pose
2044 8.022630301752908 -0.829169 -17.9665 4 14 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 43.6 Open pose
2048 8.70059865635672 -0.675942 -17.2617 4 13 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 59.2 Open pose
2046 57.02161678375448 -0.625858 -17.9588 5 16 12 0.92 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
2053 57.647953611890955 -0.579346 -19.8939 4 14 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2045 60.17462732716089 -0.675582 -19.3967 8 15 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
T12 — T12 12 poses · report dockmulti_91311c650f2e_T12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1694 6.300235404960695 -0.86585 -20.2655 10 18 15 0.94 0.33 0.40 0.60 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 42.7 Open pose
1695 6.322271560806355 -0.86454 -24.2423 9 18 15 0.94 0.25 0.30 0.50 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 35.4 Open pose
1696 6.536114852923451 -0.965237 -25.6099 12 17 14 0.88 0.42 0.40 0.50 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 38.7 Open pose
1693 57.30824417341303 -0.813154 -24.9781 16 18 16 1.00 0.58 0.50 0.70 - no geometry warning; 15 clashes; 17 protein contact clashes Open pose
1687 6.672958879441007 -0.906592 -25.797 12 16 14 0.88 0.50 0.50 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.8 Open pose
1692 7.002856338195675 -0.92212 -33.129 12 19 15 0.94 0.25 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 45.0 Open pose
1691 7.586790166334059 -0.826092 -30.6835 10 18 14 0.88 0.33 0.40 0.60 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 38.6 Open pose
1686 8.926871658233397 -0.905907 -26.4893 8 18 15 0.94 0.50 0.50 0.50 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.8 Open pose
1688 9.294520217526044 -1.04701 -30.7908 11 18 15 0.94 0.33 0.30 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 34.3 Open pose
1690 11.086344626667909 -0.861237 -27.5585 12 17 14 0.88 0.50 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 44.5 Open pose
1685 58.71513895772705 -1.01332 -31.6146 14 16 15 0.94 0.67 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1689 64.71112229949863 -0.822233 -29.3928 11 19 15 0.94 0.50 0.40 0.60 - yes excluded; geometry warning; 17 clashes; 5 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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