FAIRMol

Z49536372

ID 35

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: Oc1ccc(/C=N/Nc2ccc3ccccc3c2)c(O)c1

Formula: C17H14N2O2 | MW: 278.31100000000004

LogP: 3.697000000000002 | TPSA: 64.85

HBA/HBD: 4/3 | RotB: 3

InChIKey: DPTJJWNFQHUYCX-WOJGMQOQSA-N

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor N H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base

Functional group

Phenol ×2 Imine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.101240-
DOCK_BASE_INTER_RANK-1.066670-
DOCK_BASE_INTER_RANK-1.031630-
DOCK_BASE_INTER_RANK-1.079930-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK2.997004-
DOCK_FINAL_RANK3.160837-
DOCK_FINAL_RANK4.758373-
DOCK_FINAL_RANK2.877118-
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:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.619081-
DOCK_MAX_CLASH_OVERLAP0.619983-
DOCK_MAX_CLASH_OVERLAP0.619086-
DOCK_MAX_CLASH_OVERLAP0.738613-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK2.997004-
DOCK_PRE_RANK2.988653-
DOCK_PRE_RANK3.760225-
DOCK_PRE_RANK2.681641-
DOCK_PRIMARY_POSE_ID2686-
DOCK_PRIMARY_POSE_ID7804-
DOCK_PRIMARY_POSE_ID19540-
DOCK_PRIMARY_POSE_ID51893-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ccc2ccccc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ccc2ccccc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ccc2ccccc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ccc2ccccc2c1)c1ccccc1-
DOCK_SCORE-19.730400-
DOCK_SCORE-21.572400-
DOCK_SCORE-15.913100-
DOCK_SCORE-19.305600-
DOCK_SCORE_INTER-23.126000-
DOCK_SCORE_INTER-22.400200-
DOCK_SCORE_INTER-21.664100-
DOCK_SCORE_INTER-22.678600-
DOCK_SCORE_INTER_KCAL-5.523553-
DOCK_SCORE_INTER_KCAL-5.350198-
DOCK_SCORE_INTER_KCAL-5.174384-
DOCK_SCORE_INTER_KCAL-5.416693-
DOCK_SCORE_INTER_NORM-1.101240-
DOCK_SCORE_INTER_NORM-1.066670-
DOCK_SCORE_INTER_NORM-1.031630-
DOCK_SCORE_INTER_NORM-1.079930-
DOCK_SCORE_INTRA3.395620-
DOCK_SCORE_INTRA0.827707-
DOCK_SCORE_INTRA5.751060-
DOCK_SCORE_INTRA3.372930-
DOCK_SCORE_INTRA_KCAL0.811030-
DOCK_SCORE_INTRA_KCAL0.197695-
DOCK_SCORE_INTRA_KCAL1.373618-
DOCK_SCORE_INTRA_KCAL0.805611-
DOCK_SCORE_INTRA_NORM0.161696-
DOCK_SCORE_INTRA_NORM0.039415-
DOCK_SCORE_INTRA_NORM0.273860-
DOCK_SCORE_INTRA_NORM0.160616-
DOCK_SCORE_KCAL-4.712527-
DOCK_SCORE_KCAL-5.152481-
DOCK_SCORE_KCAL-3.800780-
DOCK_SCORE_KCAL-4.611065-
DOCK_SCORE_NORM-0.939542-
DOCK_SCORE_NORM-1.027260-
DOCK_SCORE_NORM-0.757765-
DOCK_SCORE_NORM-0.919317-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC17H14N2O2-
DOCK_SOURCE_FORMULAC17H14N2O2-
DOCK_SOURCE_FORMULAC17H14N2O2-
DOCK_SOURCE_FORMULAC17H14N2O2-
DOCK_SOURCE_HBA4.000000-
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_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP3.697000-
DOCK_SOURCE_LOGP3.697000-
DOCK_SOURCE_LOGP3.697000-
DOCK_SOURCE_LOGP3.697000-
DOCK_SOURCE_MW278.311000-
DOCK_SOURCE_MW278.311000-
DOCK_SOURCE_MW278.311000-
DOCK_SOURCE_MW278.311000-
DOCK_SOURCE_NAMEZ49536372-
DOCK_SOURCE_NAMEZ49536372-
DOCK_SOURCE_NAMEZ49536372-
DOCK_SOURCE_NAMEZ49536372-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA64.850000-
DOCK_SOURCE_TPSA64.850000-
DOCK_SOURCE_TPSA64.850000-
DOCK_SOURCE_TPSA64.850000-
DOCK_STRAIN_DELTA11.995382-
DOCK_STRAIN_DELTA14.869740-
DOCK_STRAIN_DELTA28.635799-
DOCK_STRAIN_DELTA15.257942-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT10-
DOCK_TARGETT21-
EXACT_MASS278.105527688Da
FORMULAC17H14N2O2-
HBA4-
HBD3-
LOGP3.697000000000002-
MOL_WEIGHT278.31100000000004g/mol
QED_SCORE0.5053605964217702-
ROTATABLE_BONDS3-
TPSA64.85A^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
T21 T21 dockmulti_91311c650f2e_T21 8
native pose available
 2.877117992448075 -19.3056 13 0.93 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 2.99700444185918 -19.7304 15 0.71 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 8
native pose available
 3.1608373130545213 -21.5724 11 0.58 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 8
native pose available
 4.7583725982832155 -15.9131 13 0.76 - Best pose
T21 — T21 8 poses · report dockmulti_91311c650f2e_T21
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
2037 2.877117992448075 -1.07993 -19.3056 6 14 13 0.93 0.33 0.44 0.62 - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.3 Open pose
2038 3.3076614614254067 -1.15736 -25.3114 6 14 11 0.79 0.33 0.44 0.62 - no geometry warning; 12 clashes; 6 protein contact clashes Open pose
2035 3.414639307664162 -1.00675 -18.3979 8 14 13 0.93 0.33 0.44 0.62 - no geometry warning; 9 clashes; 8 protein contact clashes Open pose
2031 4.628648695627993 -1.09114 -19.0093 8 14 13 0.93 0.42 0.56 0.75 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 17.4 Open pose
2032 5.390827561171764 -1.16858 -21.1829 9 15 11 0.79 0.58 0.78 0.75 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 24.4 Open pose
2033 5.66827561381962 -0.953902 -13.7704 6 14 12 0.86 0.25 0.22 0.25 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 28.8 Open pose
2036 5.900422056103479 -1.08906 -22.8085 6 16 12 0.86 0.33 0.33 0.38 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 17.1 Open pose
2034 6.330022146344277 -0.877297 -10.3323 7 14 12 0.86 0.17 0.22 0.25 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 36.6 Open pose
T02 — T02 8 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
2686 2.99700444185918 -1.10124 -19.7304 3 16 15 0.71 0.20 0.20 0.20 - no geometry warning; 9 clashes; 7 protein contact clashes Open pose
2688 3.771582380560686 -1.04527 -18.6547 2 17 16 0.76 0.40 0.40 0.40 - no geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 13.0 Open pose
2689 3.809549123923575 -1.08099 -21.1809 2 13 13 0.62 0.20 0.20 0.20 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 22.2 Open pose
2684 3.874039320586726 -1.05095 -19.2764 1 17 16 0.76 0.20 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 19.5 Open pose
2685 4.227442206553202 -1.23635 -26.0025 3 14 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 14.9 Open pose
2687 4.271583855288989 -1.14928 -24.9461 3 14 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 16.4 Open pose
2691 4.775485628791362 -1.14147 -21.4635 4 15 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 20.4 Open pose
2690 5.508484737065742 -1.16628 -22.2407 4 14 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 12.2 Open pose
T04 — T04 8 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
1217 3.1608373130545213 -1.06667 -21.5724 2 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 14.9 Open pose
1218 5.558362450054729 -1.03473 -21.7759 3 10 10 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 15.5 Open pose
1214 6.176217826798405 -0.937889 -16.3476 4 12 12 0.63 0.50 0.40 0.60 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 25.0 Open pose
1213 6.507459146883514 -0.979349 -18.3699 5 11 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 20.6 Open pose
1215 6.532555228773331 -1.08459 -17.6027 3 11 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 17.1 Open pose
1211 7.011350351819097 -1.1307 -21.2403 3 11 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 18.6 Open pose
1212 7.126925931265975 -1.00517 -18.1354 3 9 9 0.47 0.17 0.20 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 15.5 Open pose
1216 8.893458103860306 -1.10583 -19.4042 5 11 11 0.58 0.50 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 26.4 Open pose
T10 — T10 8 poses · report dockmulti_91311c650f2e_T10
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
1734 4.7583725982832155 -1.03163 -15.9131 7 14 13 0.76 0.23 0.36 0.36 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 28.6 Open pose
1735 4.0992189618497985 -0.749612 -13.5765 6 16 16 0.94 0.23 0.27 0.36 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1736 4.652517793402029 -1.00134 -18.6842 6 14 14 0.82 0.15 0.18 0.36 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1733 4.844530045356081 -1.03889 -19.3961 6 17 17 1.00 0.23 0.27 0.36 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1732 5.634201429651458 -1.08855 -19.732 7 14 14 0.82 0.23 0.27 0.36 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 19.8 Open pose
1737 6.201469773297254 -0.996551 -18.9492 6 16 16 0.94 0.23 0.27 0.36 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
1738 6.220536455754312 -1.27189 -22.0598 8 14 14 0.82 0.31 0.36 0.45 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 23.1 Open pose
1739 7.662062914747551 -1.19723 -23.7357 12 13 12 0.71 0.46 0.45 0.64 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 14.4 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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