FAIRMol

Z32448862

ID 678

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cn1

Formula: C19H16BrN3O4S | MW: 462.3250000000001

LogP: 3.905800000000002 | TPSA: 97.39

HBA/HBD: 5/2 | RotB: 6

InChIKey: JRTSXXIIJPIQOB-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Bromine Aryl ether Ether

Ring system

Benzene ×2 Pyridine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.896591-
DOCK_BASE_INTER_RANK-0.795764-
DOCK_BASE_INTER_RANK-0.908136-
DOCK_BASE_INTER_RANK-0.760538-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK5.976472-
DOCK_FINAL_RANK4.907823-
DOCK_FINAL_RANK5.096042-
DOCK_FINAL_RANK6.159545-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
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:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.653658-
DOCK_MAX_CLASH_OVERLAP0.653683-
DOCK_MAX_CLASH_OVERLAP0.652925-
DOCK_MAX_CLASH_OVERLAP0.652877-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK5.385157-
DOCK_PRE_RANK3.885089-
DOCK_PRE_RANK4.895150-
DOCK_PRE_RANK5.417575-
DOCK_PRIMARY_POSE_ID6077-
DOCK_PRIMARY_POSE_ID7932-
DOCK_PRIMARY_POSE_ID17082-
DOCK_PRIMARY_POSE_ID22235-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR180;A:THR83;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO88;B:THR180;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCORE-22.072600-
DOCK_SCORE-20.363400-
DOCK_SCORE-23.753000-
DOCK_SCORE-19.439100-
DOCK_SCORE_INTER-25.104600-
DOCK_SCORE_INTER-22.281400-
DOCK_SCORE_INTER-25.427800-
DOCK_SCORE_INTER-21.295100-
DOCK_SCORE_INTER_KCAL-5.996133-
DOCK_SCORE_INTER_KCAL-5.321823-
DOCK_SCORE_INTER_KCAL-6.073328-
DOCK_SCORE_INTER_KCAL-5.086249-
DOCK_SCORE_INTER_NORM-0.896591-
DOCK_SCORE_INTER_NORM-0.795764-
DOCK_SCORE_INTER_NORM-0.908136-
DOCK_SCORE_INTER_NORM-0.760538-
DOCK_SCORE_INTRA3.031940-
DOCK_SCORE_INTRA1.917980-
DOCK_SCORE_INTRA1.674770-
DOCK_SCORE_INTRA1.855930-
DOCK_SCORE_INTRA_KCAL0.724167-
DOCK_SCORE_INTRA_KCAL0.458102-
DOCK_SCORE_INTRA_KCAL0.400012-
DOCK_SCORE_INTRA_KCAL0.443281-
DOCK_SCORE_INTRA_NORM0.108283-
DOCK_SCORE_INTRA_NORM0.068499-
DOCK_SCORE_INTRA_NORM0.059813-
DOCK_SCORE_INTRA_NORM0.066283-
DOCK_SCORE_KCAL-5.271952-
DOCK_SCORE_KCAL-4.863717-
DOCK_SCORE_KCAL-5.673309-
DOCK_SCORE_KCAL-4.642951-
DOCK_SCORE_NORM-0.788308-
DOCK_SCORE_NORM-0.727265-
DOCK_SCORE_NORM-0.848323-
DOCK_SCORE_NORM-0.694255-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC19H16BrN3O4S-
DOCK_SOURCE_FORMULAC19H16BrN3O4S-
DOCK_SOURCE_FORMULAC19H16BrN3O4S-
DOCK_SOURCE_FORMULAC19H16BrN3O4S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP3.905800-
DOCK_SOURCE_LOGP3.905800-
DOCK_SOURCE_LOGP3.905800-
DOCK_SOURCE_LOGP3.905800-
DOCK_SOURCE_MW462.325000-
DOCK_SOURCE_MW462.325000-
DOCK_SOURCE_MW462.325000-
DOCK_SOURCE_MW462.325000-
DOCK_SOURCE_NAMEZ32448862-
DOCK_SOURCE_NAMEZ32448862-
DOCK_SOURCE_NAMEZ32448862-
DOCK_SOURCE_NAMEZ32448862-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA97.390000-
DOCK_SOURCE_TPSA97.390000-
DOCK_SOURCE_TPSA97.390000-
DOCK_SOURCE_TPSA97.390000-
DOCK_STRAIN_DELTA21.855238-
DOCK_STRAIN_DELTA29.045567-
DOCK_STRAIN_DELTA15.348194-
DOCK_STRAIN_DELTA24.366180-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT09-
DOCK_TARGETT11-
EXACT_MASS461.004489092Da
FORMULAC19H16BrN3O4S-
HBA5-
HBD2-
LOGP3.905800000000002-
MOL_WEIGHT462.3250000000001g/mol
QED_SCORE0.5792805075904993-
ROTATABLE_BONDS6-
TPSA97.39A^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
T04 T04 dockmulti_91311c650f2e_T04 2
native pose available
 4.907822553657604 -20.3634 14 0.74 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 5.096041750193326 -23.753 17 0.81 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 2
native pose available
 5.976471539373534 -22.0726 17 0.85 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 2
native pose available
 6.1595454428874366 -19.4391 13 0.72 - Best pose
T04 — T04 2 poses · report dockmulti_91311c650f2e_T04
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
1345 4.907822553657604 -0.795764 -20.3634 0 15 14 0.74 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 29.0 Open pose
1344 4.922488778414525 -0.708949 -18.8397 0 15 13 0.68 0.00 0.00 0.00 - no geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 19.7 Open pose
T09 — T09 2 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
1885 5.096041750193326 -0.908136 -23.753 3 18 17 0.81 0.29 0.17 0.17 - no geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 15.3 Open pose
1886 6.930408349349774 -0.817571 -20.2028 4 12 8 0.38 0.00 0.00 0.00 - no geometry warning; 13 clashes; 14 protein contact clashes; high strain Δ 24.4 Open pose
T03 — T03 2 poses · report dockmulti_91311c650f2e_T03
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
2759 5.976471539373534 -0.896591 -22.0726 3 18 17 0.85 0.29 0.20 0.20 - no geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 21.9 Open pose
2758 8.908880953336688 -0.938985 -23.5667 4 18 16 0.80 0.43 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 36.3 Open pose
T11 — T11 2 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
1719 6.1595454428874366 -0.760538 -19.4391 6 18 13 0.72 0.20 0.20 0.50 - no geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 24.4 Open pose
1720 6.421137510019689 -0.804011 -18.6356 4 15 14 0.78 0.60 0.60 0.75 - no geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 24.5 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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