FAIRMol

Z28654534

ID 216

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: O=C1C[C@@H](/C(O)=N/c2nnc(SCc3c(Cl)cccc3Cl)s2)CN1c1ccc2c(c1)OCCO2

Formula: C22H18Cl2N4O4S2 | MW: 537.4500000000002

LogP: 5.549500000000004 | TPSA: 97.14

HBA/HBD: 8/1 | RotB: 6

InChIKey: HYICQFGADMEWAW-GFCCVEGCSA-N

Recognized patterns

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

Bio motif

Catechol N-Methyl amide ×2 H-bond acceptor N ×4 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×2 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl Amide Tertiary amine Lactam Chlorine ×2 Aryl ether ×2 Sulfide Imine Ether ×2

Ring system

Benzene ×2 Benzodioxane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.786885-
DOCK_BASE_INTER_RANK-0.827611-
DOCK_BASE_INTER_RANK-0.597302-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.766834-
DOCK_FINAL_RANK7.519790-
DOCK_FINAL_RANK6.709450-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.655318-
DOCK_MAX_CLASH_OVERLAP0.655351-
DOCK_MAX_CLASH_OVERLAP0.655365-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.612683-
DOCK_PRE_RANK5.175261-
DOCK_PRE_RANK5.080946-
DOCK_PRIMARY_POSE_ID2930-
DOCK_PRIMARY_POSE_ID17217-
DOCK_PRIMARY_POSE_ID44297-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:THR180;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C1CC(C=Nc2nnc(SCc3ccccc3)s2)CN1c1ccc2c(c1)OCCO2-
DOCK_SCAFFOLDO=C1CC(C=Nc2nnc(SCc3ccccc3)s2)CN1c1ccc2c(c1)OCCO2-
DOCK_SCAFFOLDO=C1CC(C=Nc2nnc(SCc3ccccc3)s2)CN1c1ccc2c(c1)OCCO2-
DOCK_SCORE-34.244000-
DOCK_SCORE-32.840800-
DOCK_SCORE-30.319200-
DOCK_SCORE_INTER-26.754100-
DOCK_SCORE_INTER-28.138800-
DOCK_SCORE_INTER-20.308300-
DOCK_SCORE_INTER_KCAL-6.390110-
DOCK_SCORE_INTER_KCAL-6.720840-
DOCK_SCORE_INTER_KCAL-4.850556-
DOCK_SCORE_INTER_NORM-0.786885-
DOCK_SCORE_INTER_NORM-0.827611-
DOCK_SCORE_INTER_NORM-0.597302-
DOCK_SCORE_INTRA-7.489890-
DOCK_SCORE_INTRA-4.701980-
DOCK_SCORE_INTRA-10.010900-
DOCK_SCORE_INTRA_KCAL-1.788930-
DOCK_SCORE_INTRA_KCAL-1.123049-
DOCK_SCORE_INTRA_KCAL-2.391063-
DOCK_SCORE_INTRA_NORM-0.220291-
DOCK_SCORE_INTRA_NORM-0.138294-
DOCK_SCORE_INTRA_NORM-0.294438-
DOCK_SCORE_KCAL-8.179042-
DOCK_SCORE_KCAL-7.843894-
DOCK_SCORE_KCAL-7.241620-
DOCK_SCORE_NORM-1.007180-
DOCK_SCORE_NORM-0.965905-
DOCK_SCORE_NORM-0.891740-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC22H18Cl2N4O4S2-
DOCK_SOURCE_FORMULAC22H18Cl2N4O4S2-
DOCK_SOURCE_FORMULAC22H18Cl2N4O4S2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP5.549500-
DOCK_SOURCE_LOGP5.549500-
DOCK_SOURCE_LOGP5.549500-
DOCK_SOURCE_MW537.450000-
DOCK_SOURCE_MW537.450000-
DOCK_SOURCE_MW537.450000-
DOCK_SOURCE_NAMEZ28654534-
DOCK_SOURCE_NAMEZ28654534-
DOCK_SOURCE_NAMEZ28654534-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA97.140000-
DOCK_SOURCE_TPSA97.140000-
DOCK_SOURCE_TPSA97.140000-
DOCK_STRAIN_DELTA31.235840-
DOCK_STRAIN_DELTA51.075479-
DOCK_STRAIN_DELTA39.141731-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT18-
EXACT_MASS536.0146524160001Da
FORMULAC22H18Cl2N4O4S2-
HBA8-
HBD1-
LOGP5.549500000000004-
MOL_WEIGHT537.4500000000002g/mol
QED_SCORE0.250249110734335-
ROTATABLE_BONDS6-
TPSA97.14A^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 4
native pose available
 4.766833510551487 -34.244 16 0.76 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 4
native pose available
 6.709449702349738 -30.3192 9 0.69 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 7.519789884190888 -32.8408 16 0.76 - Best pose
T02 — T02 4 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
2930 4.766833510551487 -0.786885 -34.244 1 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 31.2 Open pose
2928 6.613578747005372 -0.684696 -24.5744 2 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 18.1 Open pose
2929 7.866589587912101 -0.729839 -33.0668 3 18 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.4 Open pose
2927 12.42883632615458 -0.845742 -28.1292 7 15 11 0.52 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 18.5 Open pose
T18 — T18 4 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
2210 6.709449702349738 -0.597302 -30.3192 3 15 9 0.69 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 39.1 Open pose
2207 5.96274016742041 -0.615292 -20.3678 5 14 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 15.3 Open pose
2208 6.85495590158805 -0.633197 -20.9968 7 16 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.3 Open pose
2209 8.785652458923066 -0.51302 -27.0156 2 12 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 25.8 Open pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_T09
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
2020 7.519789884190888 -0.827611 -32.8408 4 17 16 0.76 0.14 0.17 0.17 - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 51.1 Open pose
2017 7.6855192388738205 -0.729927 -23.4857 1 17 17 0.81 0.14 0.17 0.17 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 24.4 Open pose
2019 8.665876422895105 -0.630636 -28.8547 3 17 16 0.76 0.29 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 36.1 Open pose
2018 10.003130476906607 -0.779491 -21.507 5 16 15 0.71 0.29 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 32.6 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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