FAIRMol

Z27666442

ID 1239

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

SMILES: CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N=c2[nH]c3ccccc3[nH]2)ccc1Cl

Formula: C21H17ClN4O3S | MW: 440.9120000000001

LogP: 3.715600000000003 | TPSA: 98.38999999999999

HBA/HBD: 3/2 | RotB: 4

InChIKey: JILWTTRXNABHDP-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×4 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Sulfonamide Chlorine

Ring system

Benzene ×3 Benzimidazole Imidazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.821808-
DOCK_BASE_INTER_RANK-1.006170-
DOCK_BASE_INTER_RANK-0.787073-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK6.829027-
DOCK_FINAL_RANK4.058590-
DOCK_FINAL_RANK5.019822-
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:ALA341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.623772-
DOCK_MAX_CLASH_OVERLAP0.638059-
DOCK_MAX_CLASH_OVERLAP0.638007-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK6.480290-
DOCK_PRE_RANK4.038384-
DOCK_PRE_RANK4.822707-
DOCK_PRIMARY_POSE_ID9876-
DOCK_PRIMARY_POSE_ID14511-
DOCK_PRIMARY_POSE_ID22217-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C(N=c1[nH]c2ccccc2[nH]1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCORE-17.609100-
DOCK_SCORE-30.140300-
DOCK_SCORE-24.077100-
DOCK_SCORE_INTER-24.654200-
DOCK_SCORE_INTER-30.185000-
DOCK_SCORE_INTER-23.612200-
DOCK_SCORE_INTER_KCAL-5.888557-
DOCK_SCORE_INTER_KCAL-7.209567-
DOCK_SCORE_INTER_KCAL-5.639680-
DOCK_SCORE_INTER_NORM-0.821808-
DOCK_SCORE_INTER_NORM-1.006170-
DOCK_SCORE_INTER_NORM-0.787073-
DOCK_SCORE_INTRA4.730120-
DOCK_SCORE_INTRA0.006290-
DOCK_SCORE_INTRA-0.464896-
DOCK_SCORE_INTRA_KCAL1.129770-
DOCK_SCORE_INTRA_KCAL0.001502-
DOCK_SCORE_INTRA_KCAL-0.111039-
DOCK_SCORE_INTRA_NORM0.157671-
DOCK_SCORE_INTRA_NORM0.000210-
DOCK_SCORE_INTRA_NORM-0.015496-
DOCK_SCORE_KCAL-4.205863-
DOCK_SCORE_KCAL-7.198890-
DOCK_SCORE_KCAL-5.750719-
DOCK_SCORE_NORM-0.586969-
DOCK_SCORE_NORM-1.004680-
DOCK_SCORE_NORM-0.802569-
DOCK_SCORE_RESTR2.315050-
DOCK_SCORE_RESTR0.038354-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.077168-
DOCK_SCORE_RESTR_NORM0.001278-
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_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC21H17ClN4O3S-
DOCK_SOURCE_FORMULAC21H17ClN4O3S-
DOCK_SOURCE_FORMULAC21H17ClN4O3S-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.715600-
DOCK_SOURCE_LOGP4.293700-
DOCK_SOURCE_LOGP4.293700-
DOCK_SOURCE_MW440.912000-
DOCK_SOURCE_MW440.912000-
DOCK_SOURCE_MW440.912000-
DOCK_SOURCE_NAMEZ27666442-
DOCK_SOURCE_NAMEZ27666442-
DOCK_SOURCE_NAMEZ27666442-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA98.390000-
DOCK_SOURCE_TPSA95.160000-
DOCK_SOURCE_TPSA95.160000-
DOCK_STRAIN_DELTA17.812287-
DOCK_STRAIN_DELTA12.336761-
DOCK_STRAIN_DELTA15.285248-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT11-
EXACT_MASS440.070989084Da
FORMULAC21H17ClN4O3S-
HBA3-
HBD2-
LOGP3.715600000000003-
MOL_WEIGHT440.9120000000001g/mol
QED_SCORE0.5056058894246346-
ROTATABLE_BONDS4-
TPSA98.38999999999999A^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
T08 T08 dockmulti_91311c650f2e_T08 1
native pose available
 4.0585898133286475 -30.1403 15 0.79 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 1
native pose available
 5.0198218107482795 -24.0771 13 0.72 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 2
native pose available
 6.829026900976046 -17.6091 17 0.81 - Best pose
T08 — T08 1 poses · report dockmulti_91311c650f2e_T08
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
1658 4.0585898133286475 -1.00617 -30.1403 8 17 15 0.79 0.33 0.40 0.40 - no geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 12.3 Open pose
T11 — T11 1 poses · report dockmulti_91311c650f2e_T11
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
1701 5.0198218107482795 -0.787073 -24.0771 4 13 13 0.72 0.40 0.40 0.50 - no geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 15.3 Open pose
T06 — T06 2 poses · report dockmulti_91311c650f2e_T06
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
1297 6.829026900976046 -0.821808 -17.6091 3 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 15 clashes; 14 protein contact clashes; moderate strain Δ 17.8 Open pose
1298 7.079607678357255 -0.79499 -17.4848 2 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 15 clashes; 15 protein contact clashes; moderate strain Δ 17.0 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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