FAIRMol

Z56784540

ID 1850

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C\c1cccc2ccccc12)c1cccs1

Formula: C27H22N4O2S | MW: 466.5660000000001

LogP: 4.874000000000003 | TPSA: 86.35

HBA/HBD: 4/3 | RotB: 7

InChIKey: IZPIXNBGKAOSQJ-WRIMGEDOSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Amide Clear highlight

Bio motif

Peptide backbone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Imine

Ring system

Benzene ×3 Indole Pyrrole Thiophene Naphthalene Isoindole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.675029-
DOCK_BASE_INTER_RANK-0.747547-
DOCK_BASE_INTER_RANK-0.668975-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.735802-
DOCK_FINAL_RANK6.632757-
DOCK_FINAL_RANK5.914092-
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:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
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_OVERLAP0.605844-
DOCK_MAX_CLASH_OVERLAP0.635059-
DOCK_MAX_CLASH_OVERLAP0.605869-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.267325-
DOCK_PRE_RANK4.838427-
DOCK_PRE_RANK4.654772-
DOCK_PRIMARY_POSE_ID17519-
DOCK_PRIMARY_POSE_ID27705-
DOCK_PRIMARY_POSE_ID38368-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY201;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN91;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1cccc2ccccc12)c1cccs1-
DOCK_SCAFFOLDO=C(NC(C=NN=Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12)c1cccs1-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1cccc2ccccc12)c1cccs1-
DOCK_SCORE-19.464300-
DOCK_SCORE-27.475600-
DOCK_SCORE-21.137600-
DOCK_SCORE_INTER-22.951000-
DOCK_SCORE_INTER-25.416600-
DOCK_SCORE_INTER-22.745100-
DOCK_SCORE_INTER_KCAL-5.481755-
DOCK_SCORE_INTER_KCAL-6.070653-
DOCK_SCORE_INTER_KCAL-5.432576-
DOCK_SCORE_INTER_NORM-0.675029-
DOCK_SCORE_INTER_NORM-0.747547-
DOCK_SCORE_INTER_NORM-0.668975-
DOCK_SCORE_INTRA3.486630-
DOCK_SCORE_INTRA-2.059050-
DOCK_SCORE_INTRA1.607590-
DOCK_SCORE_INTRA_KCAL0.832768-
DOCK_SCORE_INTRA_KCAL-0.491796-
DOCK_SCORE_INTRA_KCAL0.383966-
DOCK_SCORE_INTRA_NORM0.102548-
DOCK_SCORE_INTRA_NORM-0.060560-
DOCK_SCORE_INTRA_NORM0.047282-
DOCK_SCORE_KCAL-4.648970-
DOCK_SCORE_KCAL-6.562437-
DOCK_SCORE_KCAL-5.048631-
DOCK_SCORE_NORM-0.572481-
DOCK_SCORE_NORM-0.808107-
DOCK_SCORE_NORM-0.621693-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP4.874000-
DOCK_SOURCE_LOGP5.714300-
DOCK_SOURCE_LOGP4.874000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA86.350000-
DOCK_SOURCE_TPSA89.840000-
DOCK_SOURCE_TPSA86.350000-
DOCK_STRAIN_DELTA19.807943-
DOCK_STRAIN_DELTA41.905508-
DOCK_STRAIN_DELTA32.988668-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT16-
EXACT_MASS466.14634694399996Da
FORMULAC27H22N4O2S-
HBA4-
HBD3-
LOGP4.874000000000003-
MOL_WEIGHT466.5660000000001g/mol
QED_SCORE0.23599993567034777-
ROTATABLE_BONDS7-
TPSA86.35A^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
T09 T09 dockmulti_91311c650f2e_T09 8
native pose available
 3.735801990993323 -19.4643 15 0.71 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 8
native pose available
 5.914091792211176 -21.1376 10 0.83 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 4
native pose available
 6.632757429004666 -27.4756 14 0.74 - Best pose
T09 — T09 8 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
2322 3.735801990993323 -0.675029 -19.4643 2 17 15 0.71 0.14 0.17 0.17 - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 19.8 Open pose
2326 4.219172333270116 -0.691903 -21.8604 3 19 16 0.76 0.14 0.17 0.17 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 29.6 Open pose
2324 4.6361958701679455 -0.717023 -24.1794 2 16 14 0.67 0.14 0.17 0.17 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 29.3 Open pose
2328 5.110684084458072 -0.748751 -26.2977 4 16 12 0.57 0.14 0.33 0.33 - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 42.4 Open pose
2321 5.972099587081575 -0.715049 -19.2398 2 21 18 0.86 0.14 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 21.9 Open pose
2325 6.621850037599237 -0.647357 -19.0978 2 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 34.5 Open pose
2327 58.56433123058895 -0.752701 -24.5852 5 15 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2323 59.77511952463523 -0.826977 -20.9854 4 16 11 0.52 0.14 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
T16 — T16 8 poses · report dockmulti_91311c650f2e_T16
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
3727 5.914091792211176 -0.668975 -21.1376 5 16 10 0.83 - - - - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 33.0 Open pose
3726 6.0411505908279 -0.586741 -16.7332 3 15 9 0.75 - - - - no geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 34.8 Open pose
3730 7.443491984202159 -0.617512 -18.4815 3 16 7 0.58 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 37.0 Open pose
3729 7.941416118907533 -0.559984 -18.2261 3 14 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 27.8 Open pose
3731 8.797713885303304 -0.606047 -23.7106 5 16 9 0.75 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 30.6 Open pose
3732 10.241692945995883 -0.680997 -25.7631 4 15 6 0.50 - - - - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 31.2 Open pose
3733 59.24456569809493 -0.674276 -24.4735 4 17 9 0.75 - - - - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
3728 62.64329421313672 -0.679947 -19.2778 5 16 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
T13 — T13 4 poses · report dockmulti_91311c650f2e_T13
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
2256 6.632757429004666 -0.747547 -27.4756 6 18 14 0.74 0.00 0.00 0.29 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 41.9 Open pose
2255 7.776559708892149 -0.82773 -24.1336 4 18 12 0.63 0.22 0.29 0.43 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 41.5 Open pose
2258 8.279222746905337 -0.763215 -25.6949 11 16 12 0.63 0.56 0.57 0.57 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 30.9 Open pose
2257 58.35449912546629 -0.665368 -20.5466 8 15 12 0.63 0.44 0.57 0.57 - yes excluded; geometry warning; 10 clashes; 3 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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