FAIRMol

Z24314037

ID 285

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1

Formula: C21H20N4O5S | MW: 440.48100000000017

LogP: 2.4648000000000003 | TPSA: 96.73000000000002

HBA/HBD: 8/1 | RotB: 6

InChIKey: CDGGKLYXDXRFGZ-GOSISDBHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

Catechol ×2 Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×5 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Aryl ether ×4 Sulfide Ether ×4 Acetal

Ring system

Benzene ×2 Benzodioxole Benzodioxane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.821749-
DOCK_BASE_INTER_RANK-1.092750-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK5.367563-
DOCK_FINAL_RANK7.918147-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.660383-
DOCK_MAX_CLASH_OVERLAP0.660369-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.425828-
DOCK_PRE_RANK6.459281-
DOCK_PRIMARY_POSE_ID2829-
DOCK_PRIMARY_POSE_ID24700-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_SCAFFOLDO=C(CSc1nnc(C2COc3ccccc3O2)[nH]1)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CSc1nnc(C2COc3ccccc3O2)[nH]1)NCc1ccc2c(c1)OCO2-
DOCK_SCORE-26.385800-
DOCK_SCORE-30.870400-
DOCK_SCORE_INTER-25.474200-
DOCK_SCORE_INTER-33.875200-
DOCK_SCORE_INTER_KCAL-6.084411-
DOCK_SCORE_INTER_KCAL-8.090956-
DOCK_SCORE_INTER_NORM-0.821749-
DOCK_SCORE_INTER_NORM-1.092750-
DOCK_SCORE_INTRA-0.911519-
DOCK_SCORE_INTRA3.004770-
DOCK_SCORE_INTRA_KCAL-0.217713-
DOCK_SCORE_INTRA_KCAL0.717677-
DOCK_SCORE_INTRA_NORM-0.029404-
DOCK_SCORE_INTRA_NORM0.096928-
DOCK_SCORE_KCAL-6.302143-
DOCK_SCORE_KCAL-7.373272-
DOCK_SCORE_NORM-0.851153-
DOCK_SCORE_NORM-0.995820-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FORMULAC21H20N4O5S-
DOCK_SOURCE_FORMULAC21H20N4O5S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP2.464800-
DOCK_SOURCE_LOGP2.464800-
DOCK_SOURCE_MW440.481000-
DOCK_SOURCE_MW440.481000-
DOCK_SOURCE_NAMEZ24314037-
DOCK_SOURCE_NAMEZ24314037-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA96.730000-
DOCK_SOURCE_TPSA96.730000-
DOCK_STRAIN_DELTA27.695577-
DOCK_STRAIN_DELTA36.314437-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT12-
EXACT_MASS440.11544074Da
FORMULAC21H20N4O5S-
HBA8-
HBD1-
LOGP2.4648000000000003-
MOL_WEIGHT440.48100000000017g/mol
QED_SCORE0.5842210662287901-
ROTATABLE_BONDS6-
TPSA96.73000000000002A^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
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 5.367563135293354 -26.3858 17 0.81 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 2
native pose available
 7.918147167145147 -30.8704 15 0.94 - Best pose
T02 — T02 2 poses · report dockmulti_91311c650f2e_T02
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
2829 5.367563135293354 -0.821749 -26.3858 2 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 27.7 Open pose
2830 6.008960668169191 -0.801712 -23.8724 4 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 27.4 Open pose
T12 — T12 2 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
1757 7.918147167145147 -1.09275 -30.8704 12 18 15 0.94 0.58 0.60 0.60 - no geometry warning; 8 clashes; 19 protein contact clashes; high strain Δ 36.3 Open pose
1758 12.573253641924948 -0.850434 -25.4026 15 10 7 0.44 0.58 0.50 0.50 - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 31.0 Open pose

Heterocycles & Functional Groups

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