FAIRMol

Z57457889

ID 2205

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (21)
2D structure

SMILES: O/C(=N\N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1

Formula: C25H18N4O2 | MW: 406.44500000000005

LogP: 5.427400000000004 | TPSA: 93.86000000000001

HBA/HBD: 4/3 | RotB: 4

InChIKey: XOXCTLAKMCIWCF-YSMPRRRNSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×4 H-bond donor ×3 Gatekeeper aromatic ×4 Metal chelator

Functional group

Phenol Imine ×2

Ring system

Benzene ×4 Pyrazole Naphthalene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.744157-
DOCK_BASE_INTER_RANK-0.600228-
DOCK_BASE_INTER_RANK-0.654565-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.696326-
DOCK_FINAL_RANK5.605014-
DOCK_FINAL_RANK4.985561-
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:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.603305-
DOCK_MAX_CLASH_OVERLAP0.603183-
DOCK_MAX_CLASH_OVERLAP0.602808-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_PRE_RANK4.970442-
DOCK_PRE_RANK5.514945-
DOCK_PRE_RANK4.660516-
DOCK_PRIMARY_POSE_ID22162-
DOCK_PRIMARY_POSE_ID29993-
DOCK_PRIMARY_POSE_ID44144-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:CYS26;A:GLN341;A:GLU343;A:LEU25;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:PRO338;A:PRO340;A:PRO344;A:PRO373;A:TYR370;A:TYR371-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDC(=NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)[nH]n1-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1-
DOCK_SCORE-20.180100-
DOCK_SCORE-16.910500-
DOCK_SCORE-18.721300-
DOCK_SCORE_INTER-23.068900-
DOCK_SCORE_INTER-18.607100-
DOCK_SCORE_INTER-20.291500-
DOCK_SCORE_INTER_KCAL-5.509914-
DOCK_SCORE_INTER_KCAL-4.444231-
DOCK_SCORE_INTER_KCAL-4.846544-
DOCK_SCORE_INTER_NORM-0.744157-
DOCK_SCORE_INTER_NORM-0.600228-
DOCK_SCORE_INTER_NORM-0.654565-
DOCK_SCORE_INTRA2.888800-
DOCK_SCORE_INTRA1.696570-
DOCK_SCORE_INTRA1.570230-
DOCK_SCORE_INTRA_KCAL0.689978-
DOCK_SCORE_INTRA_KCAL0.405219-
DOCK_SCORE_INTRA_KCAL0.375043-
DOCK_SCORE_INTRA_NORM0.093187-
DOCK_SCORE_INTRA_NORM0.054728-
DOCK_SCORE_INTRA_NORM0.050653-
DOCK_SCORE_KCAL-4.819936-
DOCK_SCORE_KCAL-4.039005-
DOCK_SCORE_KCAL-4.471508-
DOCK_SCORE_NORM-0.650970-
DOCK_SCORE_NORM-0.545499-
DOCK_SCORE_NORM-0.603913-
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_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_FORMULAC25H18N4O2-
DOCK_SOURCE_FORMULAC25H18N4O2-
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_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP5.427400-
DOCK_SOURCE_LOGP4.852600-
DOCK_SOURCE_LOGP4.852600-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_MW406.445000-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_NAMEZ57457889-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA93.860000-
DOCK_SOURCE_TPSA90.370000-
DOCK_SOURCE_TPSA90.370000-
DOCK_STRAIN_DELTA24.098073-
DOCK_STRAIN_DELTA13.501137-
DOCK_STRAIN_DELTA17.417419-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS406.14297581600005Da
FORMULAC25H18N4O2-
HBA4-
HBD3-
LOGP5.427400000000004-
MOL_WEIGHT406.44500000000005g/mol
QED_SCORE0.21106292017612804-
ROTATABLE_BONDS4-
TPSA93.86000000000001A^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
T18 T18 dockmulti_91311c650f2e_T18 7
native pose available
 4.985561122854975 -18.7213 9 0.69 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 5.6050135363379905 -16.9105 8 0.53 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 5.696325969644406 -20.1801 14 0.78 - Best pose
T18 — T18 7 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
2057 4.985561122854975 -0.654565 -18.7213 5 14 9 0.69 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 17.4 Open pose
2059 5.80164519079571 -0.509727 -15.4912 3 17 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 15.2 Open pose
2056 6.36442058410649 -0.54344 -17.5068 2 13 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.6 Open pose
2062 7.26823818604872 -0.848983 -23.9664 4 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
2060 7.513015945536609 -0.691555 -21.4569 4 9 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 21.8 Open pose
2061 7.676659472417918 -0.568531 -15.7324 4 9 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 21.8 Open pose
2058 9.763007449926098 -0.820452 -23.7065 8 13 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.6 Open pose
T14 — T14 6 poses · report dockmulti_91311c650f2e_T14
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
1972 5.6050135363379905 -0.600228 -16.9105 3 16 8 0.53 0.17 0.20 0.20 - no geometry warning; 15 clashes; 10 protein contact clashes; moderate strain Δ 13.5 Open pose
1971 6.751478449126913 -0.796377 -20.7486 3 19 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 24.9 Open pose
1967 7.832113795556774 -0.633605 -19.7872 4 12 6 0.40 0.17 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 15.4 Open pose
1969 10.040395977493416 -0.764594 -23.9447 5 19 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 16.4 Open pose
1970 11.35627152060373 -0.670513 -20.8188 12 12 5 0.33 0.17 0.20 0.40 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 18.6 Open pose
1968 12.364023475387247 -0.748025 -21.5834 11 12 5 0.33 0.17 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 20.0 Open pose
T11 — T11 8 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
1646 5.696325969644406 -0.744157 -20.1801 2 18 14 0.78 0.20 0.20 0.25 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 24.1 Open pose
1647 6.41862194663715 -0.852893 -24.9976 5 16 15 0.83 0.40 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 17.8 Open pose
1644 7.702342073965563 -0.810372 -21.3932 6 15 14 0.78 0.40 0.40 0.25 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1649 8.048270869647451 -0.792142 -27.8301 7 14 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 14.2 Open pose
1643 8.376644935474 -0.879565 -26.432 6 14 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 19.6 Open pose
1648 9.796551570363865 -0.7847 -18.0001 5 14 13 0.72 0.60 0.60 0.50 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 20.3 Open pose
1650 10.469220907247546 -0.907256 -20.21 8 14 14 0.78 0.60 0.80 0.75 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 15.2 Open pose
1645 12.718805571565088 -0.829228 -26.84 8 13 12 0.67 0.40 0.40 0.50 - yes excluded; geometry warning; 15 clashes; 5 protein clashes; high strain Δ 30.3 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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